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

C19H26N2O3 — CID 166717960

IUPACmethyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
SMILESCCC(CNC(=O)OC)C(=O)N1CC2CC2(c2cccc(C)c2)C1
InChIInChI=1S/C19H26N2O3/c1-4-14(10-20-18(23)24-3)17(22)21-11-16-9-19(16,12-21)15-7-5-6-13(2)8-15/h5-8,14,16H,4,9-12H2,1-3H3,(H,20,23)
InChIKeyKVQIAEKXGLNWAN-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.48
Rot. Bonds5

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

methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate (PubChem CID 166717960) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
PubChem CID166717960
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate
SMILESCCC(CNC(=O)OC)C(=O)N1CC2CC2(c2cccc(C)c2)C1
InChIInChI=1S/C19H26N2O3/c1-4-14(10-20-18(23)24-3)17(22)21-11-16-9-19(16,12-21)15-7-5-6-13(2)8-15/h5-8,14,16H,4,9-12H2,1-3H3,(H,20,23)
InChIKeyKVQIAEKXGLNWAN-UHFFFAOYSA-N
XLogP2.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.48
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-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
The IUPAC name of methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate (CID 166717960) is methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate.
What is the SMILES notation for methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
The canonical SMILES for methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate is CCC(CNC(=O)OC)C(=O)N1CC2CC2(c2cccc(C)c2)C1.
What is the InChIKey of methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
The InChIKey is KVQIAEKXGLNWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-4-14(10-20-18(23)24-3)17(22)21-11-16-9-19(16,12-21)15-7-5-6-13(2)8-15/h5-8,14,16H,4,9-12H2,1-3H3,(H,20,23).
What are the key properties of methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate?
methyl N-[2-[1-(3-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate has a molecular weight of 330.43 g/mol, XLogP of 2.48, 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-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]butyl]carbamate is sourced from PubChem (CID 166717960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).