(3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid

C13H20N2O3 — CID 135103217

IUPAC(3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(CCCn2cccc2)C[C@H]1O
InChIInChI=1S/C13H20N2O3/c16-12-10-15(9-4-11(12)13(17)18)8-3-7-14-5-1-2-6-14/h1-2,5-6,11-12,16H,3-4,7-10H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyKTSPZIYWJMPHQZ-NWDGAFQWSA-N
MW252.31 g/mol
LogP0.65
Rot. Bonds5

About (3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid

(3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid (PubChem CID 135103217) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid
PubChem CID135103217
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(CCCn2cccc2)C[C@H]1O
InChIInChI=1S/C13H20N2O3/c16-12-10-15(9-4-11(12)13(17)18)8-3-7-14-5-1-2-6-14/h1-2,5-6,11-12,16H,3-4,7-10H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyKTSPZIYWJMPHQZ-NWDGAFQWSA-N
XLogP0.65
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-pyrrol-1-ylpropyl)pyrrolidine-3-carboxylic acid
CID 67087121
1-(3-hydroxypropyl)piperidine-3,4-dicarboxylic acid
CID 112568235
1-octylpiperidine-3,4-dicarboxylic acid
CID 115918660
(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 135107489
(6S)-1-benzyl-4-(3-pyrrol-1-ylpropyl)-1,4-diazepan-6-ol
CID 97277235
pyrrolidin-1-yl-[(3R)-1-[1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95551816
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
(3S)-1-(3-imidazol-1-ylpropyl)pyrrolidin-3-ol
CID 79031633
1-pentylpiperidine-3,4-diol
CID 69410100
2-[2-[1-(3-pyrrol-1-ylpropyl)piperidin-4-yl]imidazol-1-yl]acetamide
CID 72913616

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid (CID 135103217) is (3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid is O=C(O)[C@H]1CCN(CCCn2cccc2)C[C@H]1O.
What is the InChIKey of (3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid?
The InChIKey is KTSPZIYWJMPHQZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-12-10-15(9-4-11(12)13(17)18)8-3-7-14-5-1-2-6-14/h1-2,5-6,11-12,16H,3-4,7-10H2,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid?
(3S,4S)-3-hydroxy-1-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.65, 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-(3-pyrrol-1-ylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 135103217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).