1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid

C15H15Cl2NO3 — CID 77024920

IUPAC1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2NO3/c1-15(14(20)21)8-3-9-18(15)13(19)7-6-10-11(16)4-2-5-12(10)17/h2,4-7H,3,8-9H2,1H3,(H,20,21)
InChIKeyYQKYCMCHWXPPPR-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.47
Rot. Bonds3

About 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid

1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 77024920) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID77024920
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)C=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C15H15Cl2NO3/c1-15(14(20)21)8-3-9-18(15)13(19)7-6-10-11(16)4-2-5-12(10)17/h2,4-7H,3,8-9H2,1H3,(H,20,21)
InChIKeyYQKYCMCHWXPPPR-UHFFFAOYSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.47
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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Related Compounds

2-methyl-1-[3-(4-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 77024925
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998
1-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 77024938
1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595612
1-[2-(2-chlorophenyl)acetyl]-2-methylpiperidine-2-carboxylic acid
CID 104595397
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
1-[(2-chloro-4-methylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597878
1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid
CID 104595208
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775414
1-[(4-bromo-3-chlorophenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 107614592

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 77024920) is 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)C=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is YQKYCMCHWXPPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-15(14(20)21)8-3-9-18(15)13(19)7-6-10-11(16)4-2-5-12(10)17/h2,4-7H,3,8-9H2,1H3,(H,20,21).
What are the key properties of 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77024920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).