tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate

C9H17N5O2 — CID 70508944

IUPACtert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nn[nH]n1
InChIInChI=1S/C9H17N5O2/c1-9(2,3)16-8(15)10-6-4-5-7-11-13-14-12-7/h4-6H2,1-3H3,(H,10,15)(H,11,12,13,14)
InChIKeyJLKHJFGKKIQJPQ-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.66
Rot. Bonds4

About tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate

tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate (PubChem CID 70508944) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate
PubChem CID70508944
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Nametert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1nn[nH]n1
InChIInChI=1S/C9H17N5O2/c1-9(2,3)16-8(15)10-6-4-5-7-11-13-14-12-7/h4-6H2,1-3H3,(H,10,15)(H,11,12,13,14)
InChIKeyJLKHJFGKKIQJPQ-UHFFFAOYSA-N
XLogP0.66
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate (CID 70508944) is tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCc1nn[nH]n1.
What is the InChIKey of tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate?
The InChIKey is JLKHJFGKKIQJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-9(2,3)16-8(15)10-6-4-5-7-11-13-14-12-7/h4-6H2,1-3H3,(H,10,15)(H,11,12,13,14).
What are the key properties of tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate?
tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate has a molecular weight of 227.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2H-tetrazol-5-yl)propyl]carbamate is sourced from PubChem (CID 70508944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).