1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H17Cl2NO3 — CID 119257434

IUPAC1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC(C)(C(=O)O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c1-9(10-3-4-11(16)12(17)7-10)13(19)18-6-5-15(2,8-18)14(20)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyRRRFMDGITHRBBM-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.42
Rot. Bonds3

About 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257434) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257434
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC(C)(C(=O)O)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c1-9(10-3-4-11(16)12(17)7-10)13(19)18-6-5-15(2,8-18)14(20)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyRRRFMDGITHRBBM-UHFFFAOYSA-N
XLogP3.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257434) is 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(C(=O)N1CCC(C)(C(=O)O)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RRRFMDGITHRBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-9(10-3-4-11(16)12(17)7-10)13(19)18-6-5-15(2,8-18)14(20)21/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 330.21 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).