(3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate

C13H11ClNO4- — CID 6926636

IUPAC(3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESO=C([O-])C[C@@H](c1ccc(Cl)cc1)N1C(=O)CCC1=O
InChIInChI=1S/C13H12ClNO4/c14-9-3-1-8(2-4-9)10(7-13(18)19)15-11(16)5-6-12(15)17/h1-4,10H,5-7H2,(H,18,19)/p-1/t10-/m0/s1
InChIKeyCXIWTSMKQUFYIR-JTQLQIEISA-M
MW280.69 g/mol
LogP0.67
Rot. Bonds4

About (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate

(3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate (PubChem CID 6926636) has the molecular formula C13H11ClNO4- and a molecular weight of 280.69 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate
PubChem CID6926636
Molecular FormulaC13H11ClNO4-
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name(3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESO=C([O-])C[C@@H](c1ccc(Cl)cc1)N1C(=O)CCC1=O
InChIInChI=1S/C13H12ClNO4/c14-9-3-1-8(2-4-9)10(7-13(18)19)15-11(16)5-6-12(15)17/h1-4,10H,5-7H2,(H,18,19)/p-1/t10-/m0/s1
InChIKeyCXIWTSMKQUFYIR-JTQLQIEISA-M
XLogP0.67
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate (CID 6926636) is (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate is O=C([O-])C[C@@H](c1ccc(Cl)cc1)N1C(=O)CCC1=O.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The InChIKey is CXIWTSMKQUFYIR-JTQLQIEISA-M. The full InChI is InChI=1S/C13H12ClNO4/c14-9-3-1-8(2-4-9)10(7-13(18)19)15-11(16)5-6-12(15)17/h1-4,10H,5-7H2,(H,18,19)/p-1/t10-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate?
(3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate has a molecular weight of 280.69 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-(2,5-dioxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 6926636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).