tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate

C13H21N3O3 — CID 91519082

IUPACtert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)C=[N+]=[N-])CC1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)16-10-6-4-9(5-7-10)11(17)8-15-14/h8-10H,4-7H2,1-3H3,(H,16,18)
InChIKeyGYRPKMRLOIDPOO-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate

tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate (PubChem CID 91519082) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate
PubChem CID91519082
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)C=[N+]=[N-])CC1
InChIInChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)16-10-6-4-9(5-7-10)11(17)8-15-14/h8-10H,4-7H2,1-3H3,(H,16,18)
InChIKeyGYRPKMRLOIDPOO-UHFFFAOYSA-N
XLogP1.94
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2,2-dimethylpropanoyl)cyclohexyl]carbamate
CID 59470733
tert-butyl N-[4-(2-methylpropanoyl)cyclohexyl]carbamate
CID 58100268
tert-butyl N-[4-(tert-butylcarbamoyl)cyclohexyl]carbamate
CID 59316038
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[4-(tert-butylamino)cyclohexyl]carbamate
CID 69286066
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
tert-butyl N-piperidin-1-ium-4-ylcarbamate
CID 6927761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate (CID 91519082) is tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(C(=O)C=[N+]=[N-])CC1.
What is the InChIKey of tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate?
The InChIKey is GYRPKMRLOIDPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)16-10-6-4-9(5-7-10)11(17)8-15-14/h8-10H,4-7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate?
tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate has a molecular weight of 267.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-diazoacetyl)cyclohexyl]carbamate is sourced from PubChem (CID 91519082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).