ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate

C15H15Cl2NO3 — CID 135710932

IUPACethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)N1CC(Cl)=C(Cl)C1=O
InChIInChI=1S/C15H15Cl2NO3/c1-2-21-15(20)12(8-10-6-4-3-5-7-10)18-9-11(16)13(17)14(18)19/h3-7,12H,2,8-9H2,1H3/t12-/m1/s1
InChIKeySFPRVPIXBGEVBT-GFCCVEGCSA-N
MW328.20 g/mol
LogP2.69
Rot. Bonds5

About ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate

ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate (PubChem CID 135710932) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate
PubChem CID135710932
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Nameethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)N1CC(Cl)=C(Cl)C1=O
InChIInChI=1S/C15H15Cl2NO3/c1-2-21-15(20)12(8-10-6-4-3-5-7-10)18-9-11(16)13(17)14(18)19/h3-7,12H,2,8-9H2,1H3/t12-/m1/s1
InChIKeySFPRVPIXBGEVBT-GFCCVEGCSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl 2-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 139636721
ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate
CID 101253204
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate
CID 134085790
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate
CID 11186012
ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 20862779

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate (CID 135710932) is ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)N1CC(Cl)=C(Cl)C1=O.
What is the InChIKey of ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate?
The InChIKey is SFPRVPIXBGEVBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-2-21-15(20)12(8-10-6-4-3-5-7-10)18-9-11(16)13(17)14(18)19/h3-7,12H,2,8-9H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate?
ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate has a molecular weight of 328.20 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 135710932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).