(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid

C15H18ClNO4 — CID 135095407

IUPAC(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)CCc2cccc(Cl)c2)C[C@H]1O
InChIInChI=1S/C15H18ClNO4/c16-11-3-1-2-10(8-11)4-5-14(19)17-7-6-12(15(20)21)13(18)9-17/h1-3,8,12-13,18H,4-7,9H2,(H,20,21)/t12-,13+/m0/s1
InChIKeyZUVSDSZBQDVSOB-QWHCGFSZSA-N
MW311.76 g/mol
LogP1.57
Rot. Bonds4

About (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid

(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135095407) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135095407
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)CCc2cccc(Cl)c2)C[C@H]1O
InChIInChI=1S/C15H18ClNO4/c16-11-3-1-2-10(8-11)4-5-14(19)17-7-6-12(15(20)21)13(18)9-17/h1-3,8,12-13,18H,4-7,9H2,(H,20,21)/t12-,13+/m0/s1
InChIKeyZUVSDSZBQDVSOB-QWHCGFSZSA-N
XLogP1.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
3-(3-chlorophenyl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629171
3-[1-[3-(3-chlorophenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159824
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289
3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586406
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
3-[(3R)-1-[3-(3-chlorophenyl)propanoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727672
3-(3-chlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 134031560
3-[2-(3-chlorophenyl)ethylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032811
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
2-[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 72718859
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid (CID 135095407) is (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)CCc2cccc(Cl)c2)C[C@H]1O.
What is the InChIKey of (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is ZUVSDSZBQDVSOB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-11-3-1-2-10(8-11)4-5-14(19)17-7-6-12(15(20)21)13(18)9-17/h1-3,8,12-13,18H,4-7,9H2,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid?
(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135095407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).