1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C15H20ClNO2 — CID 122046376

IUPAC1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H20ClNO2/c1-10-6-12(16)7-11(2)13(10)8-17-5-4-15(3,9-17)14(18)19/h6-7H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyTWISTODUWMABKV-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.25
Rot. Bonds3

About 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046376) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046376
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H20ClNO2/c1-10-6-12(16)7-11(2)13(10)8-17-5-4-15(3,9-17)14(18)19/h6-7H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyTWISTODUWMABKV-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 113277181
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55165198
1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046108
1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046301
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147604
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096
1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046359
1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068526
3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 115529613
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102845070
1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147792
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 79261129

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046376) is 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(Cl)cc(C)c1CN1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is TWISTODUWMABKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-6-12(16)7-11(2)13(10)8-17-5-4-15(3,9-17)14(18)19/h6-7H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).