(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid

C18H27NO4 — CID 135118557

IUPAC(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccc(OC)cc2C)C[C@@H]1O
InChIInChI=1S/C18H27NO4/c1-4-7-18(17(21)22)8-9-19(12-16(18)20)11-14-5-6-15(23-3)10-13(14)2/h5-6,10,16,20H,4,7-9,11-12H2,1-3H3,(H,21,22)/t16-,18-/m0/s1
InChIKeyNVESPZRLJKJZAV-WMZOPIPTSA-N
MW321.42 g/mol
LogP2.44
Rot. Bonds6

About (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 135118557) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID135118557
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccc(OC)cc2C)C[C@@H]1O
InChIInChI=1S/C18H27NO4/c1-4-7-18(17(21)22)8-9-19(12-16(18)20)11-14-5-6-15(23-3)10-13(14)2/h5-6,10,16,20H,4,7-9,11-12H2,1-3H3,(H,21,22)/t16-,18-/m0/s1
InChIKeyNVESPZRLJKJZAV-WMZOPIPTSA-N
XLogP2.44
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-hydroxy-1-[(5-methoxy-2H-indazol-3-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 163316039
(3R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135092042
(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 134714158
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
(3R,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163307320
(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 165424586
(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135105447
(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
CID 162628648
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid (CID 135118557) is (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(Cc2ccc(OC)cc2C)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is NVESPZRLJKJZAV-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-7-18(17(21)22)8-9-19(12-16(18)20)11-14-5-6-15(23-3)10-13(14)2/h5-6,10,16,20H,4,7-9,11-12H2,1-3H3,(H,21,22)/t16-,18-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135118557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).