(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid

C15H23NO4 — CID 134714158

IUPAC(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccc(C)o2)C[C@H]1O
InChIInChI=1S/C15H23NO4/c1-3-6-15(14(18)19)7-8-16(10-13(15)17)9-12-5-4-11(2)20-12/h4-5,13,17H,3,6-10H2,1-2H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyWGKKTQAGTBYXDE-HIFRSBDPSA-N
MW281.35 g/mol
LogP2.03
Rot. Bonds5

About (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 134714158) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
PubChem CID134714158
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccc(C)o2)C[C@H]1O
InChIInChI=1S/C15H23NO4/c1-3-6-15(14(18)19)7-8-16(10-13(15)17)9-12-5-4-11(2)20-12/h4-5,13,17H,3,6-10H2,1-2H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyWGKKTQAGTBYXDE-HIFRSBDPSA-N
XLogP2.03
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135105447
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 55179307
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 165424586
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811
(3R,4S)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163314460
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194
(3S,4S)-3-hydroxy-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-4-propylpiperidine-4-carboxylic acid
CID 164689866
(3S,4S)-1-[(1-ethylindol-4-yl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135115999
(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 (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid (CID 134714158) is (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(Cc2ccc(C)o2)C[C@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is WGKKTQAGTBYXDE-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-6-15(14(18)19)7-8-16(10-13(15)17)9-12-5-4-11(2)20-12/h4-5,13,17H,3,6-10H2,1-2H3,(H,18,19)/t13-,15+/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 134714158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).