1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C19H32N2O4 — CID 143883059

IUPAC1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESC=C1CCCC(C(C)OC(=O)N2CCC(NC(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C19H32N2O4/c1-13-7-6-8-15(11-13)14(2)24-18(23)21-10-9-16(12-21)20-17(22)25-19(3,4)5/h14-16H,1,6-12H2,2-5H3,(H,20,22)
InChIKeyVTCJENSFEGQPGF-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.86
Rot. Bonds3

About 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 143883059) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID143883059
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESC=C1CCCC(C(C)OC(=O)N2CCC(NC(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C19H32N2O4/c1-13-7-6-8-15(11-13)14(2)24-18(23)21-10-9-16(12-21)20-17(22)25-19(3,4)5/h14-16H,1,6-12H2,2-5H3,(H,20,22)
InChIKeyVTCJENSFEGQPGF-UHFFFAOYSA-N
XLogP3.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-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 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 143883059) is 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is C=C1CCCC(C(C)OC(=O)N2CCC(NC(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is VTCJENSFEGQPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-13-7-6-8-15(11-13)14(2)24-18(23)21-10-9-16(12-21)20-17(22)25-19(3,4)5/h14-16H,1,6-12H2,2-5H3,(H,20,22).
What are the key properties of 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylidenecyclohexyl)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143883059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).