methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate

C14H23N3O3 — CID 170055220

IUPACmethyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate
SMILESCOC(=O)C1CN1C(=O)N1C2CCC1CN(C(C)C)C2
InChIInChI=1S/C14H23N3O3/c1-9(2)15-6-10-4-5-11(7-15)17(10)14(19)16-8-12(16)13(18)20-3/h9-12H,4-8H2,1-3H3
InChIKeyUURAVEISOWQVDY-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.52
Rot. Bonds2

About methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate

methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate (PubChem CID 170055220) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate
PubChem CID170055220
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Namemethyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate
SMILESCOC(=O)C1CN1C(=O)N1C2CCC1CN(C(C)C)C2
InChIInChI=1S/C14H23N3O3/c1-9(2)15-6-10-4-5-11(7-15)17(10)14(19)16-8-12(16)13(18)20-3/h9-12H,4-8H2,1-3H3
InChIKeyUURAVEISOWQVDY-UHFFFAOYSA-N
XLogP0.52
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-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-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate?
The IUPAC name of methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate (CID 170055220) is methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate?
The canonical SMILES for methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate is COC(=O)C1CN1C(=O)N1C2CCC1CN(C(C)C)C2.
What is the InChIKey of methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate?
The InChIKey is UURAVEISOWQVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(2)15-6-10-4-5-11(7-15)17(10)14(19)16-8-12(16)13(18)20-3/h9-12H,4-8H2,1-3H3.
What are the key properties of methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate?
methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)aziridine-2-carboxylate is sourced from PubChem (CID 170055220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).