(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C14H14F3NO3 — CID 94373729

IUPAC(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)11-3-1-2-9(6-11)7-18-8-10(13(20)21)4-5-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,20,21)/t10-/m0/s1
InChIKeyKVEWKZXDSGFUCL-JTQLQIEISA-N
MW301.26 g/mol
LogP2.53
Rot. Bonds3

About (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 94373729) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID94373729
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H14F3NO3/c15-14(16,17)11-3-1-2-9(6-11)7-18-8-10(13(20)21)4-5-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,20,21)/t10-/m0/s1
InChIKeyKVEWKZXDSGFUCL-JTQLQIEISA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
(3S)-N-cyclopropyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25374926
N-cyclohexyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791142
(3R)-N-(1-methylpiperidin-4-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 97150024
N-(2-methylprop-2-enyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45203089
(3S)-N-(2-methoxyethyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25453547
6-oxo-N-[2-(2-oxopiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45222312
(3S)-6-oxo-N-prop-2-enyl-N-prop-2-ynyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 42463294
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-benzyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-3-carboxylic acid
CID 142990229
6-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 45220338
2-[cyclopropyl-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 119202992

Frequently Asked Questions

What is the IUPAC name of (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 94373729) is (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is KVEWKZXDSGFUCL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-14(16,17)11-3-1-2-9(6-11)7-18-8-10(13(20)21)4-5-12(18)19/h1-3,6,10H,4-5,7-8H2,(H,20,21)/t10-/m0/s1.
What are the key properties of (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
(3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 94373729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).