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

C9H17N5O2 — CID 66986287

IUPACtert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate
SMILESCn1nnnc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N5O2/c1-9(2,3)16-8(15)10-6-5-7-11-12-13-14(7)4/h5-6H2,1-4H3,(H,10,15)
InChIKeyMSHYSOXPHRILSQ-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.28
Rot. Bonds3

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

tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate (PubChem CID 66986287) has the molecular formula C9H17N5O2 and a molecular weight of 227.27 g/mol. Its IUPAC name is tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate
PubChem CID66986287
Molecular FormulaC9H17N5O2
Molecular Weight227.27 g/mol
Exact Mass227.14
IUPAC Nametert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate
SMILESCn1nnnc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N5O2/c1-9(2,3)16-8(15)10-6-5-7-11-12-13-14(7)4/h5-6H2,1-4H3,(H,10,15)
InChIKeyMSHYSOXPHRILSQ-UHFFFAOYSA-N
XLogP0.28
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate (CID 66986287) is tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate is Cn1nnnc1CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate?
The InChIKey is MSHYSOXPHRILSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2/c1-9(2,3)16-8(15)10-6-5-7-11-12-13-14(7)4/h5-6H2,1-4H3,(H,10,15).
What are the key properties of tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate?
tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate has a molecular weight of 227.27 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-methyltetrazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 66986287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).