(2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one

C17H21NO — CID 11807258

IUPAC(2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCC1CN1CCCC1
InChIInChI=1S/C17H21NO/c19-17-15(12-14-6-2-1-3-7-14)8-9-16(17)13-18-10-4-5-11-18/h1-3,6-7,12,16H,4-5,8-11,13H2/b15-12+
InChIKeyGLLDPMXHLIGMKA-NTCAYCPXSA-N
MW255.36 g/mol
LogP3.14
Rot. Bonds3

About (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one

(2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one (PubChem CID 11807258) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one
PubChem CID11807258
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCC1CN1CCCC1
InChIInChI=1S/C17H21NO/c19-17-15(12-14-6-2-1-3-7-14)8-9-16(17)13-18-10-4-5-11-18/h1-3,6-7,12,16H,4-5,8-11,13H2/b15-12+
InChIKeyGLLDPMXHLIGMKA-NTCAYCPXSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-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 (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one?
The IUPAC name of (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one (CID 11807258) is (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one.
What is the SMILES notation for (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one?
The canonical SMILES for (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one is O=C1/C(=C/c2ccccc2)CCC1CN1CCCC1.
What is the InChIKey of (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one?
The InChIKey is GLLDPMXHLIGMKA-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H21NO/c19-17-15(12-14-6-2-1-3-7-14)8-9-16(17)13-18-10-4-5-11-18/h1-3,6-7,12,16H,4-5,8-11,13H2/b15-12+.
What are the key properties of (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one?
(2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one has a molecular weight of 255.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-5-(pyrrolidin-1-ylmethyl)cyclopentan-1-one is sourced from PubChem (CID 11807258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).