4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid

C16H20ClNO4 — CID 155990651

IUPAC4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC[C@@H](O)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO4/c17-13-3-1-11(2-4-13)9-12-10-18(8-7-14(12)19)15(20)5-6-16(21)22/h1-4,12,14,19H,5-10H2,(H,21,22)/t12-,14-/m1/s1
InChIKeyALQHMLNGRRZOSU-TZMCWYRMSA-N
MW325.79 g/mol
LogP1.96
Rot. Bonds5

About 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid

4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid (PubChem CID 155990651) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid
PubChem CID155990651
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC[C@@H](O)[C@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO4/c17-13-3-1-11(2-4-13)9-12-10-18(8-7-14(12)19)15(20)5-6-16(21)22/h1-4,12,14,19H,5-10H2,(H,21,22)/t12-,14-/m1/s1
InChIKeyALQHMLNGRRZOSU-TZMCWYRMSA-N
XLogP1.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R,4S)-4-hydroxy-3-propylpiperidin-1-yl]-4-oxobutanoic acid
CID 129497980
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]propanoic acid
CID 62215948
3-chloro-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]propan-1-one
CID 121203024
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 114510009
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
(3S,4S)-N-[(4-chlorophenyl)methyl]-3,4-dihydroxypiperidine-1-carboxamide
CID 56909428
2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 99928537
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid (CID 155990651) is 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CC[C@@H](O)[C@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is ALQHMLNGRRZOSU-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H20ClNO4/c17-13-3-1-11(2-4-13)9-12-10-18(8-7-14(12)19)15(20)5-6-16(21)22/h1-4,12,14,19H,5-10H2,(H,21,22)/t12-,14-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid?
4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 325.79 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 155990651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).