MQ4
Summary
Name: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid |
Formula: | C9 H10 F3 N O3 |
Formal charge: | 0 |
Formula weight: | 237.176 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | (1~{S})-3-azanyl-4-[(2~{S})-1,1,1-tris(fluoranyl)-3-oxidanylidene-propan-2-yl]cyclopent-3-ene-1-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1 |
InChIKey | InChI | 1.03 | FRXHJQNUUVTCON-UJURSFKZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)(F)F |
SMILES | CACTVS | 3.385 | NC1=C(C[CH](C1)C(O)=O)[CH](C=O)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H](CC(=C1[C@@H](C=O)C(F)(F)F)N)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | C1C(CC(=C1C(C=O)C(F)(F)F)N)C(=O)O |