cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate

C21H28N2O4 — CID 46892113

IUPACcyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cc1)NO
InChIInChI=1S/C21H28N2O4/c24-19(23-26)12-11-16-7-9-17(10-8-16)15-22-21(13-3-4-14-21)20(25)27-18-5-1-2-6-18/h7-12,18,22,26H,1-6,13-15H2,(H,23,24)/b12-11+
InChIKeyIPEMSXDOPDUEHR-VAWYXSNFSA-N
MW372.47 g/mol
LogP3.09
Rot. Bonds7

About cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate

cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate (PubChem CID 46892113) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate
PubChem CID46892113
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Namecyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate
SMILESO=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cc1)NO
InChIInChI=1S/C21H28N2O4/c24-19(23-26)12-11-16-7-9-17(10-8-16)15-22-21(13-3-4-14-21)20(25)27-18-5-1-2-6-18/h7-12,18,22,26H,1-6,13-15H2,(H,23,24)/b12-11+
InChIKeyIPEMSXDOPDUEHR-VAWYXSNFSA-N
XLogP3.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate 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 cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate?
The IUPAC name of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate (CID 46892113) is cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate?
The canonical SMILES for cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate is O=C(/C=C/c1ccc(CNC2(C(=O)OC3CCCC3)CCCC2)cc1)NO.
What is the InChIKey of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate?
The InChIKey is IPEMSXDOPDUEHR-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-19(23-26)12-11-16-7-9-17(10-8-16)15-22-21(13-3-4-14-21)20(25)27-18-5-1-2-6-18/h7-12,18,22,26H,1-6,13-15H2,(H,23,24)/b12-11+.
What are the key properties of cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate?
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 46892113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).