tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate

C17H30N4O3 — CID 175627767

IUPACtert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate
SMILESCCC1(C(=O)CN=[N+]=[N-])CCC(C)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N4O3/c1-6-17(13(22)11-20-21-18)9-7-16(5,8-10-17)12-19-14(23)24-15(2,3)4/h6-12H2,1-5H3,(H,19,23)
InChIKeyQRAITEQKHXPWOR-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.37
Rot. Bonds6

About tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate

tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate (PubChem CID 175627767) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate
PubChem CID175627767
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nametert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate
SMILESCCC1(C(=O)CN=[N+]=[N-])CCC(C)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N4O3/c1-6-17(13(22)11-20-21-18)9-7-16(5,8-10-17)12-19-14(23)24-15(2,3)4/h6-12H2,1-5H3,(H,19,23)
InChIKeyQRAITEQKHXPWOR-UHFFFAOYSA-N
XLogP4.37
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.37
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

tert-butyl N-[[4-ethyl-4-[methoxy(methyl)carbamoyl]-1-methylcyclohexyl]methyl]carbamate
CID 175627299
tert-butyl N-[(1-methylcyclopropyl)methyl]carbamate;ethane;methyl 2-methylpropanoate;molecular hydrogen
CID 178159968
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 155318155
tert-butyl N-[(1-pentanoylcyclopropyl)methyl]carbamate
CID 165470929
tert-butyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 105468024
tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate
CID 154734307
tert-butyl N-[2-(2-azidoethylamino)ethyl]carbamate
CID 152561182
methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789
tert-butyl N-[(2,2,4-trimethylpiperidin-4-yl)methyl]carbamate
CID 117274696
tert-butyl N-(5-azido-3-methoxypentyl)carbamate
CID 178200963
ethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 119022713

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate (CID 175627767) is tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate is CCC1(C(=O)CN=[N+]=[N-])CCC(C)(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate?
The InChIKey is QRAITEQKHXPWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-6-17(13(22)11-20-21-18)9-7-16(5,8-10-17)12-19-14(23)24-15(2,3)4/h6-12H2,1-5H3,(H,19,23).
What are the key properties of tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate?
tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-azidoacetyl)-4-ethyl-1-methylcyclohexyl]methyl]carbamate is sourced from PubChem (CID 175627767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).