methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate

C12H13FN2O3 — CID 108908234

IUPACmethyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate
SMILESCOC(=O)CNC(=O)N/C=C/c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O3/c1-18-11(16)8-15-12(17)14-7-6-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H2,14,15,17)/b7-6+
InChIKeySDZRNFNKMWQVRV-VOTSOKGWSA-N
MW252.25 g/mol
LogP1.27
Rot. Bonds4

About methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate

methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate (PubChem CID 108908234) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate
PubChem CID108908234
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate
SMILESCOC(=O)CNC(=O)N/C=C/c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O3/c1-18-11(16)8-15-12(17)14-7-6-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H2,14,15,17)/b7-6+
InChIKeySDZRNFNKMWQVRV-VOTSOKGWSA-N
XLogP1.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-2-(4-fluorophenyl)ethenyl]-3-prop-2-enylurea
CID 108908110
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-hydroxypropyl)urea
CID 108908089
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
CID 108908090
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108908242
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108908257
1-(2,4-difluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
CID 108908226
1-(3,4-dimethoxyphenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
CID 108907908
6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid
CID 108907989
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-phenylurea
CID 108908068
1-[(2-chlorophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
CID 108907964
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108908555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate?
The IUPAC name of methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate (CID 108908234) is methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate is COC(=O)CNC(=O)N/C=C/c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate?
The InChIKey is SDZRNFNKMWQVRV-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-18-11(16)8-15-12(17)14-7-6-9-2-4-10(13)5-3-9/h2-7H,8H2,1H3,(H2,14,15,17)/b7-6+.
What are the key properties of methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate?
methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate has a molecular weight of 252.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]acetate is sourced from PubChem (CID 108908234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).