(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C16H21ClFNO3 — CID 135108811

IUPAC(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccc(F)c(Cl)c2)C[C@@H]1O
InChIInChI=1S/C16H21ClFNO3/c1-2-5-16(15(21)22)6-7-19(10-14(16)20)9-11-3-4-13(18)12(17)8-11/h3-4,8,14,20H,2,5-7,9-10H2,1H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyUZUPUQNIOIDOPY-HOCLYGCPSA-N
MW329.80 g/mol
LogP2.92
Rot. Bonds5

About (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135108811) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135108811
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Name(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccc(F)c(Cl)c2)C[C@@H]1O
InChIInChI=1S/C16H21ClFNO3/c1-2-5-16(15(21)22)6-7-19(10-14(16)20)9-11-3-4-13(18)12(17)8-11/h3-4,8,14,20H,2,5-7,9-10H2,1H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyUZUPUQNIOIDOPY-HOCLYGCPSA-N
XLogP2.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81156835
(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135105447
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65064671
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 134714158
(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 163309505
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 165424586
(3R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135092042

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135108811) is (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(Cc2ccc(F)c(Cl)c2)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is UZUPUQNIOIDOPY-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-2-5-16(15(21)22)6-7-19(10-14(16)20)9-11-3-4-13(18)12(17)8-11/h3-4,8,14,20H,2,5-7,9-10H2,1H3,(H,21,22)/t14-,16-/m0/s1.
What are the key properties of (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 329.80 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135108811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).