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

C12H14FNO3 — CID 18933303

IUPACmethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate
SMILESCOC(=O)N(Cc1ccc(F)cc1)CC1CO1
InChIInChI=1S/C12H14FNO3/c1-16-12(15)14(7-11-8-17-11)6-9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyAOUKKSIPOUCVCY-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.79
Rot. Bonds4

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

methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate (PubChem CID 18933303) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate.

Molecular Properties

Compound Namemethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate
PubChem CID18933303
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Namemethyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate
SMILESCOC(=O)N(Cc1ccc(F)cc1)CC1CO1
InChIInChI=1S/C12H14FNO3/c1-16-12(15)14(7-11-8-17-11)6-9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyAOUKKSIPOUCVCY-UHFFFAOYSA-N
XLogP1.79
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate?
The IUPAC name of methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate (CID 18933303) is methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate.
What is the SMILES notation for methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate?
The canonical SMILES for methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate is COC(=O)N(Cc1ccc(F)cc1)CC1CO1.
What is the InChIKey of methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate?
The InChIKey is AOUKKSIPOUCVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-16-12(15)14(7-11-8-17-11)6-9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3.
What are the key properties of methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate?
methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate has a molecular weight of 239.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-fluorophenyl)methyl]-N-(oxiran-2-ylmethyl)carbamate is sourced from PubChem (CID 18933303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).