Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate

C₂₂H₃₀N₂O₃ — CID 156825684

About Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate

Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate (PubChem CID 156825684) has the molecular formula C₂₂H₃₀N₂O₃ and a molecular weight of 370.49 g/mol. Its IUPAC name is methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
• PubChem CID: 156825684
• Molecular Formula: C₂₂H₃₀N₂O₃
• Molecular Weight: 370.49 g/mol
• Exact Mass: 370.23
• IUPAC Name: methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
• SMILES: COC(=O)NC1CC(C(=O)N2C[C@@H]3C(c4cccc(CC(C)C)c4)[C@@H]3C2)C1
• InChI: InChI=1S/C22H30N2O3/c1-13(2)7-14-5-4-6-15(8-14)20-18-11-24(12-19(18)20)21(25)16-9-17(10-16)23-22(26)27-3/h4-6,8,13,16-20H,7,9-12H2,1-3H3,(H,23,26)/t16?,17?,18-,19+,20?
• InChIKey: WBYKVAYGFTXCLE-PFNPZRIDSA-N
• XLogP: 3.19
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.49
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate?

The IUPAC name of Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate (CID 156825684) is methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate.

What is the SMILES notation for Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate?

The canonical SMILES for Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate is COC(=O)NC1CC(C(=O)N2C[C@@H]3C(c4cccc(CC(C)C)c4)[C@@H]3C2)C1.

What is the InChIKey of Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate?

The InChIKey is WBYKVAYGFTXCLE-PFNPZRIDSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-13(2)7-14-5-4-6-15(8-14)20-18-11-24(12-19(18)20)21(25)16-9-17(10-16)23-22(26)27-3/h4-6,8,13,16-20H,7,9-12H2,1-3H3,(H,23,26)/t16?,17?,18-,19+,20?.

What are the key properties of Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate?

Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate has a molecular weight of 370.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate is sourced from PubChem (CID 156825684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156825684 — identifiers, structure, computed properties (public domain)

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