methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate

C13H13ClFNO4 — CID 57094728

IUPACmethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1ccc(Cl)cc1F)C(=O)OC
InChIInChI=1S/C13H13ClFNO4/c1-7(2)11(12(17)19-3)20-13(18)16-10-5-4-8(14)6-9(10)15/h4-6,11H,1H2,2-3H3,(H,16,18)
InChIKeyZWUBFEQJAZUUEV-UHFFFAOYSA-N
MW301.70 g/mol
LogP3.15
Rot. Bonds4

About methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate

methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate (PubChem CID 57094728) has the molecular formula C13H13ClFNO4 and a molecular weight of 301.70 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
PubChem CID57094728
Molecular FormulaC13H13ClFNO4
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Namemethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1ccc(Cl)cc1F)C(=O)OC
InChIInChI=1S/C13H13ClFNO4/c1-7(2)11(12(17)19-3)20-13(18)16-10-5-4-8(14)6-9(10)15/h4-6,11H,1H2,2-3H3,(H,16,18)
InChIKeyZWUBFEQJAZUUEV-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The IUPAC name of methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate (CID 57094728) is methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate.
What is the SMILES notation for methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The canonical SMILES for methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate is C=C(C)C(OC(=O)Nc1ccc(Cl)cc1F)C(=O)OC.
What is the InChIKey of methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The InChIKey is ZWUBFEQJAZUUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO4/c1-7(2)11(12(17)19-3)20-13(18)16-10-5-4-8(14)6-9(10)15/h4-6,11H,1H2,2-3H3,(H,16,18).
What are the key properties of methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate has a molecular weight of 301.70 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate is sourced from PubChem (CID 57094728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).