2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

C13H21N3O3 — CID 177442860

IUPAC2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC=C(C)/C(=N\NC(N)=O)C1
InChIInChI=1S/C13H21N3O3/c1-8-5-6-10(13(3,4)19-9(2)17)7-11(8)15-16-12(14)18/h5,10H,6-7H2,1-4H3,(H3,14,16,18)/b15-11-/t10-/m1/s1
InChIKeyODUCHEWAJOSSMP-BXSDCGNMSA-N
MW267.33 g/mol
LogP1.71
Rot. Bonds3

About 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate

2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate (PubChem CID 177442860) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
PubChem CID177442860
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@H]1CC=C(C)/C(=N\NC(N)=O)C1
InChIInChI=1S/C13H21N3O3/c1-8-5-6-10(13(3,4)19-9(2)17)7-11(8)15-16-12(14)18/h5,10H,6-7H2,1-4H3,(H3,14,16,18)/b15-11-/t10-/m1/s1
InChIKeyODUCHEWAJOSSMP-BXSDCGNMSA-N
XLogP1.71
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-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-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
The IUPAC name of 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate (CID 177442860) is 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@@H]1CC=C(C)/C(=N\NC(N)=O)C1.
What is the InChIKey of 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
The InChIKey is ODUCHEWAJOSSMP-BXSDCGNMSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-5-6-10(13(3,4)19-9(2)17)7-11(8)15-16-12(14)18/h5,10H,6-7H2,1-4H3,(H3,14,16,18)/b15-11-/t10-/m1/s1.
What are the key properties of 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate?
2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate has a molecular weight of 267.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5Z)-5-(carbamoylhydrazinylidene)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate is sourced from PubChem (CID 177442860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).