1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate

C17H16FNO4 — CID 23366841

IUPAC1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(F)cc1)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FNO4/c18-14-4-1-12(2-5-14)7-8-19-17(20)21-10-13-3-6-15-16(9-13)23-11-22-15/h1-6,9H,7-8,10-11H2,(H,19,20)
InChIKeyBCTNEGBYSFWJHJ-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.02
Rot. Bonds5

About 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate

1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate (PubChem CID 23366841) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate
PubChem CID23366841
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate
SMILESO=C(NCCc1ccc(F)cc1)OCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FNO4/c18-14-4-1-12(2-5-14)7-8-19-17(20)21-10-13-3-6-15-16(9-13)23-11-22-15/h1-6,9H,7-8,10-11H2,(H,19,20)
InChIKeyBCTNEGBYSFWJHJ-UHFFFAOYSA-N
XLogP3.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate (CID 23366841) is 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate is O=C(NCCc1ccc(F)cc1)OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is BCTNEGBYSFWJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c18-14-4-1-12(2-5-14)7-8-19-17(20)21-10-13-3-6-15-16(9-13)23-11-22-15/h1-6,9H,7-8,10-11H2,(H,19,20).
What are the key properties of 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate?
1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 317.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl N-[2-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 23366841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).