4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate

C16H17ClNO4- — CID 6985915

IUPAC4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CCC(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H18ClNO4/c17-13-3-1-2-12(10-13)16(22)11-6-8-18(9-7-11)14(19)4-5-15(20)21/h1-3,10-11H,4-9H2,(H,20,21)/p-1
InChIKeyWODBSYVJOBAGNO-UHFFFAOYSA-M
MW322.77 g/mol
LogP1.29
Rot. Bonds5

About 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate

4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 6985915) has the molecular formula C16H17ClNO4- and a molecular weight of 322.77 g/mol. Its IUPAC name is 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID6985915
Molecular FormulaC16H17ClNO4-
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CCC(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H18ClNO4/c17-13-3-1-2-12(10-13)16(22)11-6-8-18(9-7-11)14(19)4-5-15(20)21/h1-3,10-11H,4-9H2,(H,20,21)/p-1
InChIKeyWODBSYVJOBAGNO-UHFFFAOYSA-M
XLogP1.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-chlorobenzoyl)piperidine-1-carbonyl]benzoate
CID 6983797
(3-chlorophenyl)-(4-ethylcyclohexyl)methanone
CID 64776014
(3-chlorophenyl)-(4,4-difluorocyclohexyl)methanone
CID 105082691
4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate
CID 6985710
1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 55397777
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
3-bicyclo[3.1.0]hexanyl-(3-chlorophenyl)methanone
CID 114964124
1-(4-benzoylpiperidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 51329229
1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 2740764
1-[3-(3-chlorobenzoyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 118762209
(3-chlorophenyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 65409160
(3-chlorophenyl)-(oxan-3-yl)methanone
CID 65332391

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate (CID 6985915) is 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate is O=C([O-])CCC(=O)N1CCC(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is WODBSYVJOBAGNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18ClNO4/c17-13-3-1-2-12(10-13)16(22)11-6-8-18(9-7-11)14(19)4-5-15(20)21/h1-3,10-11H,4-9H2,(H,20,21)/p-1.
What are the key properties of 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate?
4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 322.77 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorobenzoyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 6985915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).