tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate

C13H23N5O2 — CID 121281375

IUPACtert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(c2nn[nH]n2)CC1
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)14-8-9-4-6-10(7-5-9)11-15-17-18-16-11/h9-10H,4-8H2,1-3H3,(H,14,19)(H,15,16,17,18)
InChIKeyKMKZIEHFUVIKHA-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate (PubChem CID 121281375) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate
PubChem CID121281375
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Nametert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(c2nn[nH]n2)CC1
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)14-8-9-4-6-10(7-5-9)11-15-17-18-16-11/h9-10H,4-8H2,1-3H3,(H,14,19)(H,15,16,17,18)
InChIKeyKMKZIEHFUVIKHA-UHFFFAOYSA-N
XLogP2.00
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate (CID 121281375) is tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(c2nn[nH]n2)CC1.
What is the InChIKey of tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate?
The InChIKey is KMKZIEHFUVIKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)14-8-9-4-6-10(7-5-9)11-15-17-18-16-11/h9-10H,4-8H2,1-3H3,(H,14,19)(H,15,16,17,18).
What are the key properties of tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate has a molecular weight of 281.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2H-tetrazol-5-yl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 121281375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).