ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate

C13H16FNO3 — CID 18933409

IUPACethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate
SMILESCCOC(=O)N(Cc1ccc(F)cc1)CC1CO1
InChIInChI=1S/C13H16FNO3/c1-2-17-13(16)15(8-12-9-18-12)7-10-3-5-11(14)6-4-10/h3-6,12H,2,7-9H2,1H3
InChIKeySOCLFPWYLVVLHC-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.18
Rot. Bonds5

About ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate

ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate (PubChem CID 18933409) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate.

Molecular Properties

Compound Nameethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate
PubChem CID18933409
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate
SMILESCCOC(=O)N(Cc1ccc(F)cc1)CC1CO1
InChIInChI=1S/C13H16FNO3/c1-2-17-13(16)15(8-12-9-18-12)7-10-3-5-11(14)6-4-10/h3-6,12H,2,7-9H2,1H3
InChIKeySOCLFPWYLVVLHC-UHFFFAOYSA-N
XLogP2.18
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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US10858373, Example 17
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate?
The IUPAC name of ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate (CID 18933409) is ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate.
What is the SMILES notation for ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate?
The canonical SMILES for ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate is CCOC(=O)N(Cc1ccc(F)cc1)CC1CO1.
What is the InChIKey of ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate?
The InChIKey is SOCLFPWYLVVLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-2-17-13(16)15(8-12-9-18-12)7-10-3-5-11(14)6-4-10/h3-6,12H,2,7-9H2,1H3.
What are the key properties of ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate?
ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate has a molecular weight of 253.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate is sourced from PubChem (CID 18933409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).