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

C12H20N6O2 — CID 174704310

IUPACtert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate
SMILESCC(Cc1nnnn1CCC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N6O2/c1-9(14-11(19)20-12(2,3)4)8-10-15-16-17-18(10)7-5-6-13/h9H,5,7-8H2,1-4H3,(H,14,19)
InChIKeyORDQMBDSFFOEEK-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.04
Rot. Bonds5

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

tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate (PubChem CID 174704310) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate
PubChem CID174704310
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Nametert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate
SMILESCC(Cc1nnnn1CCC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N6O2/c1-9(14-11(19)20-12(2,3)4)8-10-15-16-17-18(10)7-5-6-13/h9H,5,7-8H2,1-4H3,(H,14,19)
InChIKeyORDQMBDSFFOEEK-UHFFFAOYSA-N
XLogP1.04
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate (CID 174704310) is tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate is CC(Cc1nnnn1CCC#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate?
The InChIKey is ORDQMBDSFFOEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-9(14-11(19)20-12(2,3)4)8-10-15-16-17-18(10)7-5-6-13/h9H,5,7-8H2,1-4H3,(H,14,19).
What are the key properties of tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate?
tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate has a molecular weight of 280.33 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(2-cyanoethyl)tetrazol-5-yl]propan-2-yl]carbamate is sourced from PubChem (CID 174704310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).