3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid

C16H23NO2 — CID 65064228

IUPAC3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccccc1CN1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-3-13-7-5-6-8-14(13)11-17-10-9-16(4-2,12-17)15(18)19/h5-8H,3-4,9-12H2,1-2H3,(H,18,19)
InChIKeyVNNNTDIHHQETNW-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.94
Rot. Bonds5

About 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 65064228) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID65064228
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCc1ccccc1CN1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-3-13-7-5-6-8-14(13)11-17-10-9-16(4-2,12-17)15(18)19/h5-8H,3-4,9-12H2,1-2H3,(H,18,19)
InChIKeyVNNNTDIHHQETNW-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-[(2-hydroxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65063893
1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 55165586
1-[(2-carbamoylphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137008
1-[(2-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126554
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
3-ethyl-1-(furan-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 65064280
3-ethyl-1-[2-(N-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63148892
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 65064228) is 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid is CCc1ccccc1CN1CCC(CC)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VNNNTDIHHQETNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-13-7-5-6-8-14(13)11-17-10-9-16(4-2,12-17)15(18)19/h5-8H,3-4,9-12H2,1-2H3,(H,18,19).
What are the key properties of 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).