(4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate

C16H22ClNO2 — CID 81046293

IUPAC(4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate
SMILESCC(CC(=O)OCc1ccc(Cl)cc1)C1CCCNC1
InChIInChI=1S/C16H22ClNO2/c1-12(14-3-2-8-18-10-14)9-16(19)20-11-13-4-6-15(17)7-5-13/h4-7,12,14,18H,2-3,8-11H2,1H3
InChIKeySRKCLGWCNWRKLP-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.41
Rot. Bonds5

About (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate

(4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate (PubChem CID 81046293) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate
PubChem CID81046293
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate
SMILESCC(CC(=O)OCc1ccc(Cl)cc1)C1CCCNC1
InChIInChI=1S/C16H22ClNO2/c1-12(14-3-2-8-18-10-14)9-16(19)20-11-13-4-6-15(17)7-5-13/h4-7,12,14,18H,2-3,8-11H2,1H3
InChIKeySRKCLGWCNWRKLP-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-3-ylbutan-1-one;dihydrochloride
CID 119831323
1-(3-chloro-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one
CID 103042622
N-[2-(4-chlorophenoxy)ethyl]-3-piperidin-3-ylbutanamide
CID 119690043
4-piperidin-3-yl-1-(4-propan-2-ylphenyl)pentan-2-one
CID 116594441
N-(4-chloro-2-ethoxyphenyl)-3-piperidin-3-ylbutanamide
CID 119808234
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119780448
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119724457
(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
CID 95732451
3-piperidin-3-ylbutanoic acid
CID 71691534
N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119769948
N-[(3,4-difluorophenyl)methyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119705537
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-piperidin-3-ylbutanamide
CID 119694366

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate?
The IUPAC name of (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate (CID 81046293) is (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate?
The canonical SMILES for (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate is CC(CC(=O)OCc1ccc(Cl)cc1)C1CCCNC1.
What is the InChIKey of (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate?
The InChIKey is SRKCLGWCNWRKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12(14-3-2-8-18-10-14)9-16(19)20-11-13-4-6-15(17)7-5-13/h4-7,12,14,18H,2-3,8-11H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate?
(4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate has a molecular weight of 295.81 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate is sourced from PubChem (CID 81046293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).