tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate

C11H18N6O2 — CID 19094408

IUPACtert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnnn1CCC#N
InChIInChI=1S/C11H18N6O2/c1-11(2,3)19-10(18)13-7-5-9-14-15-16-17(9)8-4-6-12/h4-5,7-8H2,1-3H3,(H,13,18)
InChIKeyKHEZNVLBGMWLFS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.65
Rot. Bonds5

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

tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate (PubChem CID 19094408) has the molecular formula C11H18N6O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate
PubChem CID19094408
Molecular FormulaC11H18N6O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Nametert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnnn1CCC#N
InChIInChI=1S/C11H18N6O2/c1-11(2,3)19-10(18)13-7-5-9-14-15-16-17(9)8-4-6-12/h4-5,7-8H2,1-3H3,(H,13,18)
InChIKeyKHEZNVLBGMWLFS-UHFFFAOYSA-N
XLogP0.65
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate (CID 19094408) is tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nnnn1CCC#N.
What is the InChIKey of tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate?
The InChIKey is KHEZNVLBGMWLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/c1-11(2,3)19-10(18)13-7-5-9-14-15-16-17(9)8-4-6-12/h4-5,7-8H2,1-3H3,(H,13,18).
What are the key properties of tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate?
tert-butyl N-[2-[1-(2-cyanoethyl)tetrazol-5-yl]ethyl]carbamate has a molecular weight of 266.30 g/mol, XLogP of 0.65, 5 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]ethyl]carbamate is sourced from PubChem (CID 19094408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).