2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid

C15H16N2O3 — CID 78980423

IUPAC2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
SMILESN#Cc1ccc(C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C15H16N2O3/c16-10-12-1-3-13(4-2-12)15(20)17-7-5-11(6-8-17)9-14(18)19/h1-4,11H,5-9H2,(H,18,19)
InChIKeyBFKFSQDFMALRJE-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.89
Rot. Bonds3

About 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid

2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid (PubChem CID 78980423) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
PubChem CID78980423
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
SMILESN#Cc1ccc(C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C15H16N2O3/c16-10-12-1-3-13(4-2-12)15(20)17-7-5-11(6-8-17)9-14(18)19/h1-4,11H,5-9H2,(H,18,19)
InChIKeyBFKFSQDFMALRJE-UHFFFAOYSA-N
XLogP1.89
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-hydroxybenzoyl)piperidin-4-yl]acetic acid
CID 79614725
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430
2-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetic acid
CID 79615008
2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid
CID 70048909
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
CID 51082940
2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid
CID 119178054
2-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]acetic acid
CID 79612502
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
CID 43522193
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid (CID 78980423) is 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid is N#Cc1ccc(C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is BFKFSQDFMALRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-10-12-1-3-13(4-2-12)15(20)17-7-5-11(6-8-17)9-14(18)19/h1-4,11H,5-9H2,(H,18,19).
What are the key properties of 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid?
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 272.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 78980423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).