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

C17H22FNO4 — CID 163308747

IUPAC(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)c2cccc(F)c2C)CC[C@H]1O
InChIInChI=1S/C17H22FNO4/c1-3-8-17(16(22)23)10-19(9-7-14(17)20)15(21)12-5-4-6-13(18)11(12)2/h4-6,14,20H,3,7-10H2,1-2H3,(H,22,23)/t14-,17-/m1/s1
InChIKeyNHICSPNYKJZMEE-RHSMWYFYSA-N
MW323.36 g/mol
LogP2.21
Rot. Bonds4

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

(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 163308747) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID163308747
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(C(=O)c2cccc(F)c2C)CC[C@H]1O
InChIInChI=1S/C17H22FNO4/c1-3-8-17(16(22)23)10-19(9-7-14(17)20)15(21)12-5-4-6-13(18)11(12)2/h4-6,14,20H,3,7-10H2,1-2H3,(H,22,23)/t14-,17-/m1/s1
InChIKeyNHICSPNYKJZMEE-RHSMWYFYSA-N
XLogP2.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-hydroxy-1-(2-morpholin-4-ylbenzoyl)-3-propylpiperidine-3-carboxylic acid
CID 163314978
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 164691456
(3R,4S)-1-[2-(4-fluorophenyl)acetyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 162630367
(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163319265
1-(3-fluoro-2-methylbenzoyl)-3-methoxypyrrolidine-3-carboxylic acid
CID 136556548
(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 163311296
(3R,4S)-4-hydroxy-1-[3-(2-oxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
CID 162636899
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446
(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid
CID 154842624
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 164696381
(3R,4R)-1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164699393
(3R,4S)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163318634

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 163308747) is (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(C(=O)c2cccc(F)c2C)CC[C@H]1O.
What is the InChIKey of (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is NHICSPNYKJZMEE-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-3-8-17(16(22)23)10-19(9-7-14(17)20)15(21)12-5-4-6-13(18)11(12)2/h4-6,14,20H,3,7-10H2,1-2H3,(H,22,23)/t14-,17-/m1/s1.
What are the key properties of (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163308747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).