tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

C17H30N2O3 — CID 90019239

IUPACtert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-16(2,3)7-8-18-14(20)13-10-11-9-12(11)19(13)15(21)22-17(4,5)6/h11-13H,7-10H2,1-6H3,(H,18,20)/t11-,12-,13+/m1/s1
InChIKeyWLYZSUVXBLOOLD-UPJWGTAASA-N
MW310.44 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90019239) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90019239
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-16(2,3)7-8-18-14(20)13-10-11-9-12(11)19(13)15(21)22-17(4,5)6/h11-13H,7-10H2,1-6H3,(H,18,20)/t11-,12-,13+/m1/s1
InChIKeyWLYZSUVXBLOOLD-UPJWGTAASA-N
XLogP2.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90019239) is tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is WLYZSUVXBLOOLD-UPJWGTAASA-N. The full InChI is InChI=1S/C17H30N2O3/c1-16(2,3)7-8-18-14(20)13-10-11-9-12(11)19(13)15(21)22-17(4,5)6/h11-13H,7-10H2,1-6H3,(H,18,20)/t11-,12-,13+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-(3,3-dimethylbutylcarbamoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90019239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).