4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C14H19F3N2O4 — CID 125148865

IUPAC4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C14H19F3N2O4/c15-14(16,17)7-19-6-9(5-11(19)20)12(21)18-10-3-1-8(2-4-10)13(22)23/h8-10H,1-7H2,(H,18,21)(H,22,23)/t8?,9-,10?/m1/s1
InChIKeyOIKJGSPRSOJJOK-HWOCKDDLSA-N
MW336.31 g/mol
LogP1.16
Rot. Bonds4

About 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 125148865) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID125148865
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C14H19F3N2O4/c15-14(16,17)7-19-6-9(5-11(19)20)12(21)18-10-3-1-8(2-4-10)13(22)23/h8-10H,1-7H2,(H,18,21)(H,22,23)/t8?,9-,10?/m1/s1
InChIKeyOIKJGSPRSOJJOK-HWOCKDDLSA-N
XLogP1.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[(3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148866
5-oxo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 119389668
4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60809527
4-[[(3R)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125149285
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
N-(4-hydroxy-2-methylbutan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 115968687
4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
CID 43170784
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
CID 97014679
(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]pentanoic acid
CID 107562754
(3S)-N-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95622347
N-(3-hydroxy-2-methylbutan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 115884600
(3R)-N-cyclopropyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51373179

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 125148865) is 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)CC1.
What is the InChIKey of 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OIKJGSPRSOJJOK-HWOCKDDLSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c15-14(16,17)7-19-6-9(5-11(19)20)12(21)18-10-3-1-8(2-4-10)13(22)23/h8-10H,1-7H2,(H,18,21)(H,22,23)/t8?,9-,10?/m1/s1.
What are the key properties of 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 125148865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).