ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate

C12H15FN2O3 — CID 47981222

IUPACethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H15FN2O3/c1-3-18-11(16)8-15(2)12(17)14-10-6-4-9(13)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,17)
InChIKeyPSMIRRHKOFWLHZ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.85
Rot. Bonds4

About ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate

ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate (PubChem CID 47981222) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
PubChem CID47981222
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H15FN2O3/c1-3-18-11(16)8-15(2)12(17)14-10-6-4-9(13)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,17)
InChIKeyPSMIRRHKOFWLHZ-UHFFFAOYSA-N
XLogP1.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133
ethyl 2-[methyl-[(3-methylphenyl)carbamoyl]amino]acetate
CID 47406124
ethyl N-amino-N-[(4-fluorophenyl)carbamoyl]carbamate
CID 91621124
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-phenylacetamide
CID 134121107
ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate
CID 56526071
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 27869376
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
1-(2-bromoethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441619
1-(2-chloroethyl)-3-(4-fluorophenyl)-1-methylurea
CID 106441663
ethyl 2-[[(3Z)-4-amino-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-methylamino]acetate
CID 89143159
ethyl 2-[(4-chlorophenyl)carbamoyl-ethylamino]acetate
CID 54900426
ethyl 2-[[2-(4-fluorobenzoyl)benzoyl]-methylamino]acetate
CID 21463059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate (CID 47981222) is ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate is CCOC(=O)CN(C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate?
The InChIKey is PSMIRRHKOFWLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-3-18-11(16)8-15(2)12(17)14-10-6-4-9(13)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,17).
What are the key properties of ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate?
ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate has a molecular weight of 254.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)carbamoyl-methylamino]acetate is sourced from PubChem (CID 47981222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).