methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate

C12H17NO4 — CID 177327179

IUPACmethyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CC3CCC(C2)O3)CC1
InChIInChI=1S/C12H17NO4/c1-16-11(15)12(4-5-12)10(14)13-6-8-2-3-9(7-13)17-8/h8-9H,2-7H2,1H3
InChIKeyJKXVIDGSGQZNRD-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.33
Rot. Bonds2

About methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate

methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate (PubChem CID 177327179) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate
PubChem CID177327179
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CC3CCC(C2)O3)CC1
InChIInChI=1S/C12H17NO4/c1-16-11(15)12(4-5-12)10(14)13-6-8-2-3-9(7-13)17-8/h8-9H,2-7H2,1H3
InChIKeyJKXVIDGSGQZNRD-UHFFFAOYSA-N
XLogP0.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-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-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate (CID 177327179) is methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2CC3CCC(C2)O3)CC1.
What is the InChIKey of methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is JKXVIDGSGQZNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-11(15)12(4-5-12)10(14)13-6-8-2-3-9(7-13)17-8/h8-9H,2-7H2,1H3.
What are the key properties of methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate?
methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 177327179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).