1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid

C13H16ClNO2 — CID 117013215

IUPAC1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2CCC(C)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-9-3-4-10(7-11(9)14)15-6-5-13(2,8-15)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyVTQYGACGMYQCGD-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.95
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid

1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 117013215) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID117013215
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2CCC(C)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-9-3-4-10(7-11(9)14)15-6-5-13(2,8-15)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyVTQYGACGMYQCGD-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165768
(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 155312513
1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013245
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576
3-methyl-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117013202
1-(4-carbamoyl-3-methylphenyl)-4-methylpiperidine-4-carboxylic acid
CID 81274508
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318881
1-(2-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147397
methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate
CID 160897341

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid (CID 117013215) is 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid is Cc1ccc(N2CCC(C)(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VTQYGACGMYQCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-3-4-10(7-11(9)14)15-6-5-13(2,8-15)12(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117013215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).