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

C13H15Cl2NO2 — CID 102786558

IUPAC1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2cccc(Cl)c2Cl)C1C(=O)O
InChIInChI=1S/C13H15Cl2NO2/c1-8-5-6-16(12(8)13(17)18)7-9-3-2-4-10(14)11(9)15/h2-4,8,12H,5-7H2,1H3,(H,17,18)
InChIKeyPTWQCVVTZYHIPD-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.29
Rot. Bonds3

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

1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102786558) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102786558
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2cccc(Cl)c2Cl)C1C(=O)O
InChIInChI=1S/C13H15Cl2NO2/c1-8-5-6-16(12(8)13(17)18)7-9-3-2-4-10(14)11(9)15/h2-4,8,12H,5-7H2,1H3,(H,17,18)
InChIKeyPTWQCVVTZYHIPD-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,3-dichlorophenyl)methyl]azetidine-2-carboxylic acid
CID 154747262
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785590
1-[2-(2,3-dichloroanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785249
1-[[2-(methoxymethyl)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786893
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787029
1-[(2,4-dimethylphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786561
1-[(2,3-dichlorophenyl)methyl]-2-methylpyrrolidine
CID 141023901
1-[2-(2-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785697
1-[[4-(dimethylamino)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102787496
1-[(2-carbamoylphenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072129

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102786558) is 1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(Cc2cccc(Cl)c2Cl)C1C(=O)O.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PTWQCVVTZYHIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-8-5-6-16(12(8)13(17)18)7-9-3-2-4-10(14)11(9)15/h2-4,8,12H,5-7H2,1H3,(H,17,18).
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 288.17 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102786558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).