tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H26N2O2 — CID 107238541

IUPACtert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1cccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)c1
InChIInChI=1S/C18H26N2O2/c1-12-6-5-7-13(8-12)9-19-16-14-10-20(11-15(14)16)17(21)22-18(2,3)4/h5-8,14-16,19H,9-11H2,1-4H3
InChIKeyWIXJXBNQHOCUQG-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238541) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238541
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1cccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)c1
InChIInChI=1S/C18H26N2O2/c1-12-6-5-7-13(8-12)9-19-16-14-10-20(11-15(14)16)17(21)22-18(2,3)4/h5-8,14-16,19H,9-11H2,1-4H3
InChIKeyWIXJXBNQHOCUQG-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238541) is tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1cccc(CNC2C3CN(C(=O)OC(C)(C)C)CC32)c1.
What is the InChIKey of tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is WIXJXBNQHOCUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12-6-5-7-13(8-12)9-19-16-14-10-20(11-15(14)16)17(21)22-18(2,3)4/h5-8,14-16,19H,9-11H2,1-4H3.
What are the key properties of tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).