1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

C16H23NO2 — CID 55165586

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cc(C)ccc2C)C1
InChIInChI=1S/C16H23NO2/c1-4-16(15(18)19)7-8-17(11-16)10-14-9-12(2)5-6-13(14)3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,19)
InChIKeyZDJXQDDTVNPMLB-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.99
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 55165586) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID55165586
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cc(C)ccc2C)C1
InChIInChI=1S/C16H23NO2/c1-4-16(15(18)19)7-8-17(11-16)10-14-9-12(2)5-6-13(14)3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,19)
InChIKeyZDJXQDDTVNPMLB-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65064228
3-ethyl-1-[(2-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65063893
1-[(5-fluoro-2-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 105372430
3-ethyl-1-(furan-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 65064280
3-ethyl-1-[(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 81318651
1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 106865244
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068611
1-[(2,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65065050
3-ethyl-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63148611
1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114866947
1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 66155501

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 55165586) is 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(Cc2cc(C)ccc2C)C1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is ZDJXQDDTVNPMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-16(15(18)19)7-8-17(11-16)10-14-9-12(2)5-6-13(14)3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55165586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).