(E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

C14H13Cl2NO3 — CID 60948473

IUPAC(E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c15-10-4-3-9(8-11(10)16)12-2-1-7-17(12)13(18)5-6-14(19)20/h3-6,8,12H,1-2,7H2,(H,19,20)/b6-5+
InChIKeyHXCWEDUAXJMASE-AATRIKPKSA-N
MW314.17 g/mol
LogP3.30
Rot. Bonds3

About (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 60948473) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID60948473
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name(E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c15-10-4-3-9(8-11(10)16)12-2-1-7-17(12)13(18)5-6-14(19)20/h3-6,8,12H,1-2,7H2,(H,19,20)/b6-5+
InChIKeyHXCWEDUAXJMASE-AATRIKPKSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid (CID 60948473) is (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is HXCWEDUAXJMASE-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c15-10-4-3-9(8-11(10)16)12-2-1-7-17(12)13(18)5-6-14(19)20/h3-6,8,12H,1-2,7H2,(H,19,20)/b6-5+.
What are the key properties of (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 314.17 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60948473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).