methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate

C22H32N2O3 — CID 166718104

IUPACmethyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
SMILESCCC(CNC(=O)OC)C(=O)N1CC2CC2(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C22H32N2O3/c1-6-15(12-23-20(26)27-5)19(25)24-13-18-11-22(18,14-24)17-9-7-8-16(10-17)21(2,3)4/h7-10,15,18H,6,11-14H2,1-5H3,(H,23,26)
InChIKeyPGMYXJRVEKGGAS-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.47
Rot. Bonds5

About methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate

methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate (PubChem CID 166718104) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
PubChem CID166718104
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Namemethyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
SMILESCCC(CNC(=O)OC)C(=O)N1CC2CC2(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C22H32N2O3/c1-6-15(12-23-20(26)27-5)19(25)24-13-18-11-22(18,14-24)17-9-7-8-16(10-17)21(2,3)4/h7-10,15,18H,6,11-14H2,1-5H3,(H,23,26)
InChIKeyPGMYXJRVEKGGAS-UHFFFAOYSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
The IUPAC name of methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate (CID 166718104) is methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate.
What is the SMILES notation for methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
The canonical SMILES for methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate is CCC(CNC(=O)OC)C(=O)N1CC2CC2(c2cccc(C(C)(C)C)c2)C1.
What is the InChIKey of methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
The InChIKey is PGMYXJRVEKGGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-6-15(12-23-20(26)27-5)19(25)24-13-18-11-22(18,14-24)17-9-7-8-16(10-17)21(2,3)4/h7-10,15,18H,6,11-14H2,1-5H3,(H,23,26).
What are the key properties of methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate has a molecular weight of 372.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[1-(3-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate is sourced from PubChem (CID 166718104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).