tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate

C11H18N4O2 — CID 121422157

IUPACtert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]2C[C@@H]2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)13-8-5-6-4-7(6)9(8)14-15-12/h6-9H,4-5H2,1-3H3,(H,13,16)/t6-,7-,8-,9+/m0/s1
InChIKeyCFFYCEVRZBZJJW-XSPKLOCKSA-N
MW238.29 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate

tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate (PubChem CID 121422157) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate
PubChem CID121422157
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]2C[C@@H]2[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)13-8-5-6-4-7(6)9(8)14-15-12/h6-9H,4-5H2,1-3H3,(H,13,16)/t6-,7-,8-,9+/m0/s1
InChIKeyCFFYCEVRZBZJJW-XSPKLOCKSA-N
XLogP2.60
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 102168738
cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 58822143
methyl (1R,2R,4S,5S)-5-azido-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 101494409
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.1.0]hexanyl]carbamate
CID 140783948
tert-butyl N-[(1R,2S,5R)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 124647327
tert-butyl N-[(4R,5R)-4,5-bis(azidomethyl)-2-hydroxycyclohexyl]carbamate
CID 25215650
tert-butyl N-(3-azidocyclohexyl)carbamate
CID 91472138
tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate
CID 123311477
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate (CID 121422157) is tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H]2C[C@@H]2[C@H]1N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate?
The InChIKey is CFFYCEVRZBZJJW-XSPKLOCKSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)13-8-5-6-4-7(6)9(8)14-15-12/h6-9H,4-5H2,1-3H3,(H,13,16)/t6-,7-,8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate?
tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate has a molecular weight of 238.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate is sourced from PubChem (CID 121422157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).