methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate

C16H16ClNO5 — CID 139260088

IUPACmethyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
SMILESCCN1C(=O)C[C@H](C(C(=O)OC)C(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H16ClNO5/c1-3-18-12(19)8-11(15(18)21)13(16(22)23-2)14(20)9-4-6-10(17)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-,13?/m1/s1
InChIKeyKBVBWOQGXUZIJI-JTDNENJMSA-N
MW337.76 g/mol
LogP1.71
Rot. Bonds5

About methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate

methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate (PubChem CID 139260088) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
PubChem CID139260088
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Namemethyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
SMILESCCN1C(=O)C[C@H](C(C(=O)OC)C(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H16ClNO5/c1-3-18-12(19)8-11(15(18)21)13(16(22)23-2)14(20)9-4-6-10(17)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-,13?/m1/s1
InChIKeyKBVBWOQGXUZIJI-JTDNENJMSA-N
XLogP1.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate (CID 139260088) is methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate is CCN1C(=O)C[C@H](C(C(=O)OC)C(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
The InChIKey is KBVBWOQGXUZIJI-JTDNENJMSA-N. The full InChI is InChI=1S/C16H16ClNO5/c1-3-18-12(19)8-11(15(18)21)13(16(22)23-2)14(20)9-4-6-10(17)7-5-9/h4-7,11,13H,3,8H2,1-2H3/t11-,13?/m1/s1.
What are the key properties of methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate?
methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate has a molecular weight of 337.76 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate is sourced from PubChem (CID 139260088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).