[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate

C13H16FN5O4 — CID 130221143

IUPAC[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate
SMILESCCN(CCOC)C(=O)On1nnn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C13H16FN5O4/c1-3-17(7-8-22-2)13(21)23-19-12(20)18(15-16-19)11-6-4-5-10(14)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyADOQSNBNGCEVKQ-UHFFFAOYSA-N
MW325.30 g/mol
LogP0.09
Rot. Bonds6

About [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate

[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate (PubChem CID 130221143) has the molecular formula C13H16FN5O4 and a molecular weight of 325.30 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate
PubChem CID130221143
Molecular FormulaC13H16FN5O4
Molecular Weight325.30 g/mol
Exact Mass325.12
IUPAC Name[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate
SMILESCCN(CCOC)C(=O)On1nnn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C13H16FN5O4/c1-3-17(7-8-22-2)13(21)23-19-12(20)18(15-16-19)11-6-4-5-10(14)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyADOQSNBNGCEVKQ-UHFFFAOYSA-N
XLogP0.09
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate?
The IUPAC name of [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate (CID 130221143) is [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate?
The canonical SMILES for [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate is CCN(CCOC)C(=O)On1nnn(-c2cccc(F)c2)c1=O.
What is the InChIKey of [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate?
The InChIKey is ADOQSNBNGCEVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O4/c1-3-17(7-8-22-2)13(21)23-19-12(20)18(15-16-19)11-6-4-5-10(14)9-11/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate?
[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate has a molecular weight of 325.30 g/mol, XLogP of 0.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-ethyl-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 130221143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).