(3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid

C13H12F3NO3 — CID 66962977

IUPAC(3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
SMILESCN1C[C@@H](C(=O)O)[C@H](c2cc(F)c(F)cc2F)CC1=O
InChIInChI=1S/C13H12F3NO3/c1-17-5-8(13(19)20)6(3-12(17)18)7-2-10(15)11(16)4-9(7)14/h2,4,6,8H,3,5H2,1H3,(H,19,20)/t6-,8+/m0/s1
InChIKeyJVZRBZCBNFBWDU-POYBYMJQSA-N
MW287.24 g/mol
LogP1.75
Rot. Bonds2

About (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid

(3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid (PubChem CID 66962977) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
PubChem CID66962977
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name(3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
SMILESCN1C[C@@H](C(=O)O)[C@H](c2cc(F)c(F)cc2F)CC1=O
InChIInChI=1S/C13H12F3NO3/c1-17-5-8(13(19)20)6(3-12(17)18)7-2-10(15)11(16)4-9(7)14/h2,4,6,8H,3,5H2,1H3,(H,19,20)/t6-,8+/m0/s1
InChIKeyJVZRBZCBNFBWDU-POYBYMJQSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 70035367
1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
CID 67201018
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
(3R,4S)-4-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675442
methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate
CID 66790339
(3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid
CID 66962851
2-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
CID 68902237
3-methyl-4-(2,4,5-trifluorophenyl)piperidine-2,6-dione
CID 114058156
(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675449
trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 141381096
(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 175476106
1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347537

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid (CID 66962977) is (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid is CN1C[C@@H](C(=O)O)[C@H](c2cc(F)c(F)cc2F)CC1=O.
What is the InChIKey of (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is JVZRBZCBNFBWDU-POYBYMJQSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-17-5-8(13(19)20)6(3-12(17)18)7-2-10(15)11(16)4-9(7)14/h2,4,6,8H,3,5H2,1H3,(H,19,20)/t6-,8+/m0/s1.
What are the key properties of (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid?
(3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 66962977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).