methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate

C24H34N2O3 — CID 170014082

IUPACmethyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate
SMILESCOC(=O)NC1(C)CC(C(=O)N2C[C@H]3[C@H](c4cccc(C(C)(C)C)c4)[C@@]3(C)C2)C1
InChIInChI=1S/C24H34N2O3/c1-22(2,3)17-9-7-8-15(10-17)19-18-13-26(14-24(18,19)5)20(27)16-11-23(4,12-16)25-21(28)29-6/h7-10,16,18-19H,11-14H2,1-6H3,(H,25,28)/t16?,18-,19-,23?,24-/m0/s1
InChIKeyZIXPIFSFBITFQW-HNXZBWSLSA-N
MW398.55 g/mol
LogP4.07
Rot. Bonds3

About methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate

methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate (PubChem CID 170014082) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate
PubChem CID170014082
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Namemethyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate
SMILESCOC(=O)NC1(C)CC(C(=O)N2C[C@H]3[C@H](c4cccc(C(C)(C)C)c4)[C@@]3(C)C2)C1
InChIInChI=1S/C24H34N2O3/c1-22(2,3)17-9-7-8-15(10-17)19-18-13-26(14-24(18,19)5)20(27)16-11-23(4,12-16)25-21(28)29-6/h7-10,16,18-19H,11-14H2,1-6H3,(H,25,28)/t16?,18-,19-,23?,24-/m0/s1
InChIKeyZIXPIFSFBITFQW-HNXZBWSLSA-N
XLogP4.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate?
The IUPAC name of methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate (CID 170014082) is methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate.
What is the SMILES notation for methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate?
The canonical SMILES for methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate is COC(=O)NC1(C)CC(C(=O)N2C[C@H]3[C@H](c4cccc(C(C)(C)C)c4)[C@@]3(C)C2)C1.
What is the InChIKey of methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate?
The InChIKey is ZIXPIFSFBITFQW-HNXZBWSLSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-22(2,3)17-9-7-8-15(10-17)19-18-13-26(14-24(18,19)5)20(27)16-11-23(4,12-16)25-21(28)29-6/h7-10,16,18-19H,11-14H2,1-6H3,(H,25,28)/t16?,18-,19-,23?,24-/m0/s1.
What are the key properties of methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate?
methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate has a molecular weight of 398.55 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(1R,5S,6R)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1-methylcyclobutyl]carbamate is sourced from PubChem (CID 170014082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).