(3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one

C14H26N2O — CID 95804137

IUPAC(3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one
SMILESCC(C)N1CCCC[C@@H](C2CCNCC2)C1=O
InChIInChI=1S/C14H26N2O/c1-11(2)16-10-4-3-5-13(14(16)17)12-6-8-15-9-7-12/h11-13,15H,3-10H2,1-2H3/t13-/m0/s1
InChIKeyVRYLWURBECVNDK-ZDUSSCGKSA-N
MW238.37 g/mol
LogP2.02
Rot. Bonds2

About (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one

(3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one (PubChem CID 95804137) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name(3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one
PubChem CID95804137
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name(3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one
SMILESCC(C)N1CCCC[C@@H](C2CCNCC2)C1=O
InChIInChI=1S/C14H26N2O/c1-11(2)16-10-4-3-5-13(14(16)17)12-6-8-15-9-7-12/h11-13,15H,3-10H2,1-2H3/t13-/m0/s1
InChIKeyVRYLWURBECVNDK-ZDUSSCGKSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one?
The IUPAC name of (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one (CID 95804137) is (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one.
What is the SMILES notation for (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one?
The canonical SMILES for (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one is CC(C)N1CCCC[C@@H](C2CCNCC2)C1=O.
What is the InChIKey of (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one?
The InChIKey is VRYLWURBECVNDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26N2O/c1-11(2)16-10-4-3-5-13(14(16)17)12-6-8-15-9-7-12/h11-13,15H,3-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one?
(3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one has a molecular weight of 238.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-piperidin-4-yl-1-propan-2-ylazepan-2-one is sourced from PubChem (CID 95804137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).