tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate

C11H18F2N4O2 — CID 123311477

IUPACtert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H18F2N4O2/c1-10(2,3)19-9(18)15-7-5-4-6-11(12,13)8(7)16-17-14/h7-8H,4-6H2,1-3H3,(H,15,18)/t7-,8-/m0/s1
InChIKeyJPFHYVPXCRPATB-YUMQZZPRSA-N
MW276.29 g/mol
LogP3.38
Rot. Bonds2

About tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate

tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate (PubChem CID 123311477) has the molecular formula C11H18F2N4O2 and a molecular weight of 276.29 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate
PubChem CID123311477
Molecular FormulaC11H18F2N4O2
Molecular Weight276.29 g/mol
Exact Mass276.14
IUPAC Nametert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H18F2N4O2/c1-10(2,3)19-9(18)15-7-5-4-6-11(12,13)8(7)16-17-14/h7-8H,4-6H2,1-3H3,(H,15,18)/t7-,8-/m0/s1
InChIKeyJPFHYVPXCRPATB-YUMQZZPRSA-N
XLogP3.38
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.38
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-(2,2-difluorocyclopentyl)carbamate
CID 66792233
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl N-[2-(azidomethyl)cyclopentyl]carbamate
CID 171158733
tert-butyl N-(6-amino-2,2-difluorocyclohexyl)carbamate
CID 76672221
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
tert-butyl N-(3-azidocyclohexyl)carbamate
CID 91472138
tert-butyl N-[(1S,2R,3S,5S)-2-azido-3-bicyclo[3.1.0]hexanyl]carbamate
CID 121422157
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 58822143
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638
tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 102168738
tert-butyl N-(1,2-diazidocyclohexyl)carbamate
CID 149433762

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate (CID 123311477) is tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate?
The InChIKey is JPFHYVPXCRPATB-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18F2N4O2/c1-10(2,3)19-9(18)15-7-5-4-6-11(12,13)8(7)16-17-14/h7-8H,4-6H2,1-3H3,(H,15,18)/t7-,8-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate?
tert-butyl N-[(1S,2S)-2-azido-3,3-difluorocyclohexyl]carbamate has a molecular weight of 276.29 g/mol, XLogP of 3.38, 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,2S)-2-azido-3,3-difluorocyclohexyl]carbamate is sourced from PubChem (CID 123311477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).