methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate

C13H11NO4 — CID 116922168

IUPACmethyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C13H11NO4/c1-17-12(16)13(4-5-13)11(15)8-2-3-9-10(6-8)18-7-14-9/h2-3,6-7H,4-5H2,1H3
InChIKeyIPWONORAFBPSRT-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.96
Rot. Bonds3

About methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate

methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate (PubChem CID 116922168) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate
PubChem CID116922168
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc3ncoc3c2)CC1
InChIInChI=1S/C13H11NO4/c1-17-12(16)13(4-5-13)11(15)8-2-3-9-10(6-8)18-7-14-9/h2-3,6-7H,4-5H2,1H3
InChIKeyIPWONORAFBPSRT-UHFFFAOYSA-N
XLogP1.96
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-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 methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate (CID 116922168) is methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate is COC(=O)C1(C(=O)c2ccc3ncoc3c2)CC1.
What is the InChIKey of methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is IPWONORAFBPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-17-12(16)13(4-5-13)11(15)8-2-3-9-10(6-8)18-7-14-9/h2-3,6-7H,4-5H2,1H3.
What are the key properties of methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate?
methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzoxazole-6-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 116922168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).