[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate

C13H21NO4 — CID 69158157

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CCC=CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-9(15)17-11-8-6-5-7-10(11)14-12(16)18-13(2,3)4/h5,7,10-11H,6,8H2,1-4H3,(H,14,16)
InChIKeyGEGLQEOTNZOJTH-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.16
Rot. Bonds2

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate (PubChem CID 69158157) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
PubChem CID69158157
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CCC=CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-9(15)17-11-8-6-5-7-10(11)14-12(16)18-13(2,3)4/h5,7,10-11H,6,8H2,1-4H3,(H,14,16)
InChIKeyGEGLQEOTNZOJTH-UHFFFAOYSA-N
XLogP2.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate 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-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate (CID 69158157) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate is CC(=O)OC1CCC=CC1NC(=O)OC(C)(C)C.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
The InChIKey is GEGLQEOTNZOJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(15)17-11-8-6-5-7-10(11)14-12(16)18-13(2,3)4/h5,7,10-11H,6,8H2,1-4H3,(H,14,16).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate has a molecular weight of 255.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 69158157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).