tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate

C11H18N2O3 — CID 69230175

IUPACtert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-9(14)8-5-6-4-7(6)12-8/h6-8,12H,4-5H2,1-3H3,(H,13,14,15)/t6-,7-,8-/m0/s1
InChIKeyJJPFBOCUCPQPHP-FXQIFTODSA-N
MW226.28 g/mol
LogP0.79
Rot. Bonds1

About tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate

tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate (PubChem CID 69230175) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate
PubChem CID69230175
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-9(14)8-5-6-4-7(6)12-8/h6-8,12H,4-5H2,1-3H3,(H,13,14,15)/t6-,7-,8-/m0/s1
InChIKeyJJPFBOCUCPQPHP-FXQIFTODSA-N
XLogP0.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-(5-hydroxypiperidine-2-carbonyl)carbamate
CID 118192935
methyl (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 43811016
(1S,3S,5S)-N-cyclopropyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 130878717
tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate
CID 173064002
(1S,3S,5S)-N-cyclopentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 131065859
(1R,3S,5R)-N-(2-fluoro-3-methylbut-2-enyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 90020531
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl N-[(1R,2S,5S)-8-azabicyclo[3.2.1]octan-2-yl]carbamate
CID 74787550
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-ethanethioylcarbamate
CID 20745944
tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168945
5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 170906156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate (CID 69230175) is tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate is CC(C)(C)OC(=O)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1.
What is the InChIKey of tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate?
The InChIKey is JJPFBOCUCPQPHP-FXQIFTODSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-9(14)8-5-6-4-7(6)12-8/h6-8,12H,4-5H2,1-3H3,(H,13,14,15)/t6-,7-,8-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate?
tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate has a molecular weight of 226.28 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonyl]carbamate is sourced from PubChem (CID 69230175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).