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

C15H15Cl2NO3 — CID 76951701

IUPAC1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C=Cc2cccc(Cl)c2Cl)CC1C(=O)O
InChIInChI=1S/C15H15Cl2NO3/c1-9-7-18(8-11(9)15(20)21)13(19)6-5-10-3-2-4-12(16)14(10)17/h2-6,9,11H,7-8H2,1H3,(H,20,21)
InChIKeyLCLZPSQTCWNRMV-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.19
Rot. Bonds3

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

1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 76951701) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID76951701
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Name1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C=Cc2cccc(Cl)c2Cl)CC1C(=O)O
InChIInChI=1S/C15H15Cl2NO3/c1-9-7-18(8-11(9)15(20)21)13(19)6-5-10-3-2-4-12(16)14(10)17/h2-6,9,11H,7-8H2,1H3,(H,20,21)
InChIKeyLCLZPSQTCWNRMV-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.19
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 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 76951701) is 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)C=Cc2cccc(Cl)c2Cl)CC1C(=O)O.
What is the InChIKey of 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LCLZPSQTCWNRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-9-7-18(8-11(9)15(20)21)13(19)6-5-10-3-2-4-12(16)14(10)17/h2-6,9,11H,7-8H2,1H3,(H,20,21).
What are the key properties of 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 328.20 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76951701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).