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

C22H30N2O3 — CID 156825684

IUPACmethyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
SMILESCOC(=O)NC1CC(C(=O)N2C[C@@H]3C(c4cccc(CC(C)C)c4)[C@@H]3C2)C1
InChIInChI=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?
InChIKeyWBYKVAYGFTXCLE-PFNPZRIDSA-N
MW370.49 g/mol
LogP3.19
Rot. Bonds5

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 Namemethyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
PubChem CID156825684
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Namemethyl N-[3-[(1S,5R)-6-[3-(2-methylpropyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]carbamate
SMILESCOC(=O)NC1CC(C(=O)N2C[C@@H]3C(c4cccc(CC(C)C)c4)[C@@H]3C2)C1
InChIInChI=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?
InChIKeyWBYKVAYGFTXCLE-PFNPZRIDSA-N
XLogP3.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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).