tert-butyl N-(1,2-diazidocyclohexyl)carbamate

C11H19N7O2 — CID 149433762

IUPACtert-butyl N-(1,2-diazidocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)NC1(N=[N+]=[N-])CCCCC1N=[N+]=[N-]
InChIInChI=1S/C11H19N7O2/c1-10(2,3)20-9(19)14-11(16-18-13)7-5-4-6-8(11)15-17-12/h8H,4-7H2,1-3H3,(H,14,19)
InChIKeyAOUUSHZMLBAVNI-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl N-(1,2-diazidocyclohexyl)carbamate

tert-butyl N-(1,2-diazidocyclohexyl)carbamate (PubChem CID 149433762) has the molecular formula C11H19N7O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is tert-butyl N-(1,2-diazidocyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,2-diazidocyclohexyl)carbamate
PubChem CID149433762
Molecular FormulaC11H19N7O2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Nametert-butyl N-(1,2-diazidocyclohexyl)carbamate
SMILESCC(C)(C)OC(=O)NC1(N=[N+]=[N-])CCCCC1N=[N+]=[N-]
InChIInChI=1S/C11H19N7O2/c1-10(2,3)20-9(19)14-11(16-18-13)7-5-4-6-8(11)15-17-12/h8H,4-7H2,1-3H3,(H,14,19)
InChIKeyAOUUSHZMLBAVNI-UHFFFAOYSA-N
XLogP3.77
TPSA135.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

cis-methyl (1S,2S)-2-azido-1-hydroxycyclohexane-1-carboxylate
CID 11735779
tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate
CID 123311477
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
tert-butyl N-(3-azidocyclohexyl)carbamate
CID 91472138
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
tert-butyl N-[(1R,2R)-1-carbamoyl-2-methylcyclohexyl]carbamate
CID 95903186
tert-butyl N-(1-carbamoyl-2-methylcyclohexyl)carbamate
CID 86778100
tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate
CID 97416660
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 58822143
trans-(1R,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 154707290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,2-diazidocyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(1,2-diazidocyclohexyl)carbamate (CID 149433762) is tert-butyl N-(1,2-diazidocyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(1,2-diazidocyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(1,2-diazidocyclohexyl)carbamate is CC(C)(C)OC(=O)NC1(N=[N+]=[N-])CCCCC1N=[N+]=[N-].
What is the InChIKey of tert-butyl N-(1,2-diazidocyclohexyl)carbamate?
The InChIKey is AOUUSHZMLBAVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N7O2/c1-10(2,3)20-9(19)14-11(16-18-13)7-5-4-6-8(11)15-17-12/h8H,4-7H2,1-3H3,(H,14,19).
What are the key properties of tert-butyl N-(1,2-diazidocyclohexyl)carbamate?
tert-butyl N-(1,2-diazidocyclohexyl)carbamate has a molecular weight of 281.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,2-diazidocyclohexyl)carbamate is sourced from PubChem (CID 149433762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).