tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate

C16H28N6O2 — CID 69424134

IUPACtert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)Cc1nnnn1CCC#N
InChIInChI=1S/C16H28N6O2/c1-12(2)9-13(11-18-15(23)24-16(3,4)5)10-14-19-20-21-22(14)8-6-7-17/h12-13H,6,8-11H2,1-5H3,(H,18,23)
InChIKeyCKKRXPQJUIYKTF-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.32
Rot. Bonds8

About tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate

tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate (PubChem CID 69424134) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate
PubChem CID69424134
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Nametert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)Cc1nnnn1CCC#N
InChIInChI=1S/C16H28N6O2/c1-12(2)9-13(11-18-15(23)24-16(3,4)5)10-14-19-20-21-22(14)8-6-7-17/h12-13H,6,8-11H2,1-5H3,(H,18,23)
InChIKeyCKKRXPQJUIYKTF-UHFFFAOYSA-N
XLogP2.32
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(2-t-Butoxycarbonylamino-ethyl)-tetrazol-1-yl]propionitrile
CID 19094408
tert-butyl N-[(1S)-1-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate
CID 53921644
tert-butyl N-[2-(1-ethyltetrazol-5-yl)ethyl]carbamate
CID 67159691
tert-butyl N-[4-(1-methyltetrazol-5-yl)cyclohexyl]carbamate
CID 146435493
tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate
CID 174704310
[2-[[1-(2-Cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamic acid
CID 21888361
tert-butyl N-[[1-[(1-propyltetrazol-5-yl)methylamino]cyclopentyl]methyl]carbamate
CID 53614055
tert-butyl N-[6-(5-methyltetrazol-1-yl)hexyl]carbamate
CID 125419969
tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate
CID 167905584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate (CID 69424134) is tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate is CC(C)CC(CNC(=O)OC(C)(C)C)Cc1nnnn1CCC#N.
What is the InChIKey of tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate?
The InChIKey is CKKRXPQJUIYKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-12(2)9-13(11-18-15(23)24-16(3,4)5)10-14-19-20-21-22(14)8-6-7-17/h12-13H,6,8-11H2,1-5H3,(H,18,23).
What are the key properties of tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate?
tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-4-methylpentyl]carbamate is sourced from PubChem (CID 69424134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).