tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate

C11H18N4O2 — CID 11499655

IUPACtert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)13-8-6-4-5-7-9(8)14-15-12/h4-5,8-9H,6-7H2,1-3H3,(H,13,16)/t8-,9-/m0/s1
InChIKeyQIPXGVMEDKYNOO-IUCAKERBSA-N
MW238.29 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate (PubChem CID 11499655) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate
PubChem CID11499655
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)13-8-6-4-5-7-9(8)14-15-12/h4-5,8-9H,6-7H2,1-3H3,(H,13,16)/t8-,9-/m0/s1
InChIKeyQIPXGVMEDKYNOO-IUCAKERBSA-N
XLogP2.91
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 ≤ 52.91
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl cyclohex-3-enylcarbamate
CID 11063381
tert-Butyl (4-fluorocyclohex-3-en-1-yl)carbamate
CID 45092205
tert-Butyl cyclohex-2-en-1-ylcarbamate
CID 10012946
tert-butyl N-[6-(tert-butoxycarbonylamino)cyclohex-3-en-1-yl]carbamate
CID 384583
tert-butyl N-(2-aminopent-4-en-1-yl)carbamate
CID 130041824
di-tert-butyl ((1S,2S)-cyclohex-4-ene-1,2-diyl)dicarbamate
CID 66575486
(R)-4-(Boc-amino)cyclohexene
CID 66696471
tert-Butyl 2-((6-((((tert-butoxycarbonyl)amino)acetyl)amino)-3-cyclohexen-1-yl)amino)-2-oxoethylcarbamate
CID 384579
Carbamic acid, (1R,2R)-4-cyclohexene-1,2-diylbis-, bis(1,1-dimethylethyl) ester
CID 10710258
tert-butyl N-[(1R)-4-fluorocyclohex-3-en-1-yl]carbamate
CID 86316741
tert-butyl N-[(1S)-4-fluorocyclohex-3-en-1-yl]carbamate
CID 86316742
Tert-butyl (S)-cyclohex-3-EN-1-ylcarbamate
CID 15935295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate (CID 11499655) is tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate?
The InChIKey is QIPXGVMEDKYNOO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-11(2,3)17-10(16)13-8-6-4-5-7-9(8)14-15-12/h4-5,8-9H,6-7H2,1-3H3,(H,13,16)/t8-,9-/m0/s1.
What are the key properties of tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,6S)-6-azidocyclohex-3-en-1-yl]carbamate has a molecular weight of 238.29 g/mol, XLogP of 2.91, 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,6S)-6-azidocyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 11499655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).