[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate

C17H21NO4 — CID 11098705

IUPAC[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-13-9-10-14(11-13)21-15(19)12-7-5-4-6-8-12/h4-10,13-14H,11H2,1-3H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyHHBYXDJXRIXKLC-UONOGXRCSA-N
MW303.36 g/mol
LogP3.07
Rot. Bonds3

About [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate

[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate (PubChem CID 11098705) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate
PubChem CID11098705
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-13-9-10-14(11-13)21-15(19)12-7-5-4-6-8-12/h4-10,13-14H,11H2,1-3H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyHHBYXDJXRIXKLC-UONOGXRCSA-N
XLogP3.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate 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 [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate?
The IUPAC name of [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate (CID 11098705) is [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate.
What is the SMILES notation for [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate?
The canonical SMILES for [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate is CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate?
The InChIKey is HHBYXDJXRIXKLC-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-13-9-10-14(11-13)21-15(19)12-7-5-4-6-8-12/h4-10,13-14H,11H2,1-3H3,(H,18,20)/t13-,14+/m0/s1.
What are the key properties of [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate?
[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate has a molecular weight of 303.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] benzoate is sourced from PubChem (CID 11098705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).