(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C17H21F2NO4 — CID 135120772

IUPAC(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2ccc(C)c(F)c2F)C[C@@H]1O
InChIInChI=1S/C17H21F2NO4/c1-3-6-17(16(23)24)7-8-20(9-12(17)21)15(22)11-5-4-10(2)13(18)14(11)19/h4-5,12,21H,3,6-9H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyBWPLSYMIFLWSGO-SJCJKPOMSA-N
MW341.35 g/mol
LogP2.35
Rot. Bonds4

About (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135120772) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135120772
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(C(=O)c2ccc(C)c(F)c2F)C[C@@H]1O
InChIInChI=1S/C17H21F2NO4/c1-3-6-17(16(23)24)7-8-20(9-12(17)21)15(22)11-5-4-10(2)13(18)14(11)19/h4-5,12,21H,3,6-9H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyBWPLSYMIFLWSGO-SJCJKPOMSA-N
XLogP2.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-(2-chloro-5-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135094052
(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
(3R,4S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135090205
(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163306068
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163318111
(3S,4S)-1-[4-(4-fluorophenyl)butanoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135119662
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163312175
(3R,4S)-3-hydroxy-1-[4-(phenoxymethyl)benzoyl]-4-propylpiperidine-4-carboxylic acid
CID 135117162

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135120772) is (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(C(=O)c2ccc(C)c(F)c2F)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is BWPLSYMIFLWSGO-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-3-6-17(16(23)24)7-8-20(9-12(17)21)15(22)11-5-4-10(2)13(18)14(11)19/h4-5,12,21H,3,6-9H2,1-2H3,(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2,3-difluoro-4-methylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135120772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).