[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate

C14H18FN5O4 — CID 130221403

IUPAC[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate
SMILESCOCCN(C(=O)On1nnn(-c2cccc(F)c2)c1=O)C(C)C
InChIInChI=1S/C14H18FN5O4/c1-10(2)18(7-8-23-3)14(22)24-20-13(21)19(16-17-20)12-6-4-5-11(15)9-12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyXXTIUQJGRSQLHG-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.47
Rot. Bonds6

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

[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate (PubChem CID 130221403) has the molecular formula C14H18FN5O4 and a molecular weight of 339.33 g/mol. Its IUPAC name is [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate
PubChem CID130221403
Molecular FormulaC14H18FN5O4
Molecular Weight339.33 g/mol
Exact Mass339.13
IUPAC Name[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate
SMILESCOCCN(C(=O)On1nnn(-c2cccc(F)c2)c1=O)C(C)C
InChIInChI=1S/C14H18FN5O4/c1-10(2)18(7-8-23-3)14(22)24-20-13(21)19(16-17-20)12-6-4-5-11(15)9-12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyXXTIUQJGRSQLHG-UHFFFAOYSA-N
XLogP0.47
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.47
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-(2-methoxyethyl)-N-propan-2-ylcarbamate?
The IUPAC name of [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate (CID 130221403) is [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate.
What is the SMILES notation for [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate?
The canonical SMILES for [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate is COCCN(C(=O)On1nnn(-c2cccc(F)c2)c1=O)C(C)C.
What is the InChIKey of [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate?
The InChIKey is XXTIUQJGRSQLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O4/c1-10(2)18(7-8-23-3)14(22)24-20-13(21)19(16-17-20)12-6-4-5-11(15)9-12/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of [4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate?
[4-(3-fluorophenyl)-5-oxotetrazol-1-yl] N-(2-methoxyethyl)-N-propan-2-ylcarbamate has a molecular weight of 339.33 g/mol, XLogP of 0.47, 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-(2-methoxyethyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 130221403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).