(3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid

C14H14F3NO3 — CID 66962851

IUPAC(3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid
SMILESCOC1=NC(C)[C@H](C(=O)O)[C@@H](c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C14H14F3NO3/c1-6-13(14(19)20)8(4-12(18-6)21-2)7-3-10(16)11(17)5-9(7)15/h3,5-6,8,13H,4H2,1-2H3,(H,19,20)/t6?,8-,13+/m1/s1
InChIKeyBPKBNDHPKPYHLP-XIYVFFDNSA-N
MW301.26 g/mol
LogP2.73
Rot. Bonds2

About (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid

(3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid (PubChem CID 66962851) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid
PubChem CID66962851
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid
SMILESCOC1=NC(C)[C@H](C(=O)O)[C@@H](c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C14H14F3NO3/c1-6-13(14(19)20)8(4-12(18-6)21-2)7-3-10(16)11(17)5-9(7)15/h3,5-6,8,13H,4H2,1-2H3,(H,19,20)/t6?,8-,13+/m1/s1
InChIKeyBPKBNDHPKPYHLP-XIYVFFDNSA-N
XLogP2.73
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-methyl-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
CID 66962977
1-[bis(4-methoxyphenyl)methyl]-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylic acid
CID 67201018
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 67289393
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 158316657
methyl (3R,4S)-6-oxo-4-(2,4,5-trifluorophenyl)piperidine-3-carboxylate
CID 66790339
1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene
CID 118414959
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
tert-butyl-[6-oxo-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamic acid
CID 77239680
trans-(1R,2R)-2-(2-bromo-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 141381096
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 59655941

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid?
The IUPAC name of (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid (CID 66962851) is (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid is COC1=NC(C)[C@H](C(=O)O)[C@@H](c2cc(F)c(F)cc2F)C1.
What is the InChIKey of (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid?
The InChIKey is BPKBNDHPKPYHLP-XIYVFFDNSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-6-13(14(19)20)8(4-12(18-6)21-2)7-3-10(16)11(17)5-9(7)15/h3,5-6,8,13H,4H2,1-2H3,(H,19,20)/t6?,8-,13+/m1/s1.
What are the key properties of (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid?
(3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-methoxy-2-methyl-4-(2,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyridine-3-carboxylic acid is sourced from PubChem (CID 66962851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).