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'}

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Related Compounds

ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57224086
methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150898
methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150921
methyl 2-[(2-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150907
ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate
CID 57319746
N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 142696618
methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate
CID 21247440
methyl 2-[(4-chloro-2-fluoro-5-propan-2-ylthiophen-3-yl)carbamoyloxy]-3-methylbut-3-enoate
CID 139744986
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 15078084
prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate
CID 89353068
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782627

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).