[4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate

C13H13Cl2NO3 — CID 90958841

IUPAC[4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)OC1CC(c2cc(Cl)cc(Cl)c2)CN1
InChIInChI=1S/C13H13Cl2NO3/c1-7(17)13(18)19-12-4-9(6-16-12)8-2-10(14)5-11(15)3-8/h2-3,5,9,12,16H,4,6H2,1H3
InChIKeyFAHXGEVEDOBFCA-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.53
Rot. Bonds3

About [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate

[4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate (PubChem CID 90958841) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate.

Molecular Properties

Compound Name[4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate
PubChem CID90958841
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name[4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)OC1CC(c2cc(Cl)cc(Cl)c2)CN1
InChIInChI=1S/C13H13Cl2NO3/c1-7(17)13(18)19-12-4-9(6-16-12)8-2-10(14)5-11(15)3-8/h2-3,5,9,12,16H,4,6H2,1H3
InChIKeyFAHXGEVEDOBFCA-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate?
The IUPAC name of [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate (CID 90958841) is [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate.
What is the SMILES notation for [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate?
The canonical SMILES for [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate is CC(=O)C(=O)OC1CC(c2cc(Cl)cc(Cl)c2)CN1.
What is the InChIKey of [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate?
The InChIKey is FAHXGEVEDOBFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-7(17)13(18)19-12-4-9(6-16-12)8-2-10(14)5-11(15)3-8/h2-3,5,9,12,16H,4,6H2,1H3.
What are the key properties of [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate?
[4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate has a molecular weight of 302.16 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate is sourced from PubChem (CID 90958841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).