1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid

C16H20N2O3 — CID 83063858

IUPAC1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H20N2O3/c1-2-16(14(19)20)8-5-9-18(16)15(21)17-10-12-6-3-4-7-13(12)11-17/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,20)
InChIKeyVJTOZVIWVTUSSK-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.45
Rot. Bonds2

About 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83063858) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83063858
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H20N2O3/c1-2-16(14(19)20)8-5-9-18(16)15(21)17-10-12-6-3-4-7-13(12)11-17/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,20)
InChIKeyVJTOZVIWVTUSSK-UHFFFAOYSA-N
XLogP2.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-dihydroisoindole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104598178
2-ethyl-1-[ethyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83060774
2-ethyl-1-(thiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 83070679
2-ethyl-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 83076112
1-[1-(aminomethyl)cyclopropanecarbonyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83071100
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
2-ethyl-1-(1,4-oxazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 83071222
1-[2-[2-(aminomethyl)phenyl]acetyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83058477
1-(1-aminocyclopropanecarbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070879
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070767
1-(3-aminopropanoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83071327

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83063858) is 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is VJTOZVIWVTUSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-16(14(19)20)8-5-9-18(16)15(21)17-10-12-6-3-4-7-13(12)11-17/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,20).
What are the key properties of 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindole-2-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83063858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).