ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate

C13H16ClNO3 — CID 50991373

IUPACethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-2-18-13(17)9-15-12(16)8-5-10-3-6-11(14)7-4-10/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,16)
InChIKeyNYYNSFSOUDOEMM-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.95
Rot. Bonds6

About ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate

ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate (PubChem CID 50991373) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate
PubChem CID50991373
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Nameethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate
SMILESCCOC(=O)CNC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-2-18-13(17)9-15-12(16)8-5-10-3-6-11(14)7-4-10/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,16)
InChIKeyNYYNSFSOUDOEMM-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-[(2-phenylacetyl)amino]acetate
CID 239006
(Cyclopentylcarbamoyl)methyl 2-(4-chlorophenyl)acetate
CID 2521019
Ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
Glycine, N-(phenylacetyl)-, methyl ester
CID 78914
Methyl 2-(3-phenylpropanoylamino)acetate
CID 3927875
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2190921
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2435045
ethyl 4-{N-[(4-chlorophenyl)acetyl]glycyl}-1-piperazinecarboxylate
CID 2976929
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4336514
methyl N-[3-(4-chlorophenyl)acryloyl]leucinate
CID 5738090
methyl (2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 41498861
(S)-3-(4-chlorophenyl)-N-(2-oxotetrahydrofuran-3-yl)propanamide
CID 44581184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate (CID 50991373) is ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate is CCOC(=O)CNC(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate?
The InChIKey is NYYNSFSOUDOEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-18-13(17)9-15-12(16)8-5-10-3-6-11(14)7-4-10/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate?
ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate has a molecular weight of 269.73 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)propanoylamino]acetate is sourced from PubChem (CID 50991373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).