(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

C14H21NO4 — CID 135105447

IUPAC(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccoc2)C[C@H]1O
InChIInChI=1S/C14H21NO4/c1-2-4-14(13(17)18)5-6-15(9-12(14)16)8-11-3-7-19-10-11/h3,7,10,12,16H,2,4-6,8-9H2,1H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyQXACPWQUMVLGIO-OCCSQVGLSA-N
MW267.32 g/mol
LogP1.72
Rot. Bonds5

About (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (PubChem CID 135105447) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
PubChem CID135105447
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(Cc2ccoc2)C[C@H]1O
InChIInChI=1S/C14H21NO4/c1-2-4-14(13(17)18)5-6-15(9-12(14)16)8-11-3-7-19-10-11/h3,7,10,12,16H,2,4-6,8-9H2,1H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyQXACPWQUMVLGIO-OCCSQVGLSA-N
XLogP1.72
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 134714158
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 165424586
(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 163309505
(3R,4S)-1-[(2-fluoro-3-methylphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135098454
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
(3R,4S)-3-hydroxy-1-[(2-methyl-3-pyridinyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135094029
1-(furan-3-ylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 65068552
(3R,4S)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 135118557
3-ethyl-1-(furan-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 65064280
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194
(4aS,8aS)-7-(furan-3-ylmethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134713747

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid (CID 135105447) is (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(Cc2ccoc2)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
The InChIKey is QXACPWQUMVLGIO-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H21NO4/c1-2-4-14(13(17)18)5-6-15(9-12(14)16)8-11-3-7-19-10-11/h3,7,10,12,16H,2,4-6,8-9H2,1H3,(H,17,18)/t12-,14+/m1/s1.
What are the key properties of (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid?
(3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(furan-3-ylmethyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135105447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).