1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride

C15H19ClN2O4 — CID 69187988

IUPAC1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOC(=O)C1(C(=O)O)CCCN1C1NCc2ccccc21.Cl
InChIInChI=1S/C15H18N2O4.ClH/c1-21-14(20)15(13(18)19)7-4-8-17(15)12-11-6-3-2-5-10(11)9-16-12;/h2-3,5-6,12,16H,4,7-9H2,1H3,(H,18,19);1H
InChIKeyAGBKKHHVJTZUFA-UHFFFAOYSA-N
MW326.78 g/mol
LogP1.30
Rot. Bonds3

About 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride

1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 69187988) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID69187988
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOC(=O)C1(C(=O)O)CCCN1C1NCc2ccccc21.Cl
InChIInChI=1S/C15H18N2O4.ClH/c1-21-14(20)15(13(18)19)7-4-8-17(15)12-11-6-3-2-5-10(11)9-16-12;/h2-3,5-6,12,16H,4,7-9H2,1H3,(H,18,19);1H
InChIKeyAGBKKHHVJTZUFA-UHFFFAOYSA-N
XLogP1.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride (CID 69187988) is 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride is COC(=O)C1(C(=O)O)CCCN1C1NCc2ccccc21.Cl.
What is the InChIKey of 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is AGBKKHHVJTZUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.ClH/c1-21-14(20)15(13(18)19)7-4-8-17(15)12-11-6-3-2-5-10(11)9-16-12;/h2-3,5-6,12,16H,4,7-9H2,1H3,(H,18,19);1H.
What are the key properties of 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride?
1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 326.78 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-isoindol-1-yl)-2-methoxycarbonylpyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 69187988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).