(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid

C20H27N3O3 — CID 165424586

IUPAC(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccccc2Cn2cccn2)C[C@H]1O
InChIInChI=1S/C20H27N3O3/c1-2-8-20(19(25)26)9-12-22(15-18(20)24)13-16-6-3-4-7-17(16)14-23-11-5-10-21-23/h3-7,10-11,18,24H,2,8-9,12-15H2,1H3,(H,25,26)/t18-,20+/m1/s1
InChIKeyHYBBZTDMGNSOOX-QUCCMNQESA-N
MW357.45 g/mol
LogP2.37
Rot. Bonds7

About (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 165424586) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID165424586
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccccc2Cn2cccn2)C[C@H]1O
InChIInChI=1S/C20H27N3O3/c1-2-8-20(19(25)26)9-12-22(15-18(20)24)13-16-6-3-4-7-17(16)14-23-11-5-10-21-23/h3-7,10-11,18,24H,2,8-9,12-15H2,1H3,(H,25,26)/t18-,20+/m1/s1
InChIKeyHYBBZTDMGNSOOX-QUCCMNQESA-N
XLogP2.37
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194
(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135105447
(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135115999
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
(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-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811
(3R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135092042
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 165424586) is (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(Cc2ccccc2Cn2cccn2)C[C@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is HYBBZTDMGNSOOX-QUCCMNQESA-N. The full InChI is InChI=1S/C20H27N3O3/c1-2-8-20(19(25)26)9-12-22(15-18(20)24)13-16-6-3-4-7-17(16)14-23-11-5-10-21-23/h3-7,10-11,18,24H,2,8-9,12-15H2,1H3,(H,25,26)/t18-,20+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 165424586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).