[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C16H18BrNO3 — CID 2549255

IUPAC[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)NC1CCCC1
InChIInChI=1S/C16H18BrNO3/c17-13-5-3-4-12(10-13)8-9-16(20)21-11-15(19)18-14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2,(H,18,19)/b9-8+
InChIKeyVSCBRAOMNFKMAY-CMDGGOBGSA-N
MW352.23 g/mol
LogP3.06
Rot. Bonds5

About [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 2549255) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID2549255
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)NC1CCCC1
InChIInChI=1S/C16H18BrNO3/c17-13-5-3-4-12(10-13)8-9-16(20)21-11-15(19)18-14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2,(H,18,19)/b9-8+
InChIKeyVSCBRAOMNFKMAY-CMDGGOBGSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate 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 [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 2549255) is [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Br)c1)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is VSCBRAOMNFKMAY-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-13-5-3-4-12(10-13)8-9-16(20)21-11-15(19)18-14-6-1-2-7-14/h3-5,8-10,14H,1-2,6-7,11H2,(H,18,19)/b9-8+.
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 352.23 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 2549255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).