(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

C21H28N2O3 — CID 164636458

IUPAC(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C1CCCN1CCN1C[C@H]2C[C@H](c3ccccc3)CC[C@@]2(C(=O)O)C1
InChIInChI=1S/C21H28N2O3/c24-19-7-4-10-23(19)12-11-22-14-18-13-17(16-5-2-1-3-6-16)8-9-21(18,15-22)20(25)26/h1-3,5-6,17-18H,4,7-15H2,(H,25,26)/t17-,18-,21-/m1/s1
InChIKeyONLXGBZNPBAYMU-DBXWQHBBSA-N
MW356.47 g/mol
LogP2.58
Rot. Bonds5

About (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid

(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (PubChem CID 164636458) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
PubChem CID164636458
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
SMILESO=C1CCCN1CCN1C[C@H]2C[C@H](c3ccccc3)CC[C@@]2(C(=O)O)C1
InChIInChI=1S/C21H28N2O3/c24-19-7-4-10-23(19)12-11-22-14-18-13-17(16-5-2-1-3-6-16)8-9-21(18,15-22)20(25)26/h1-3,5-6,17-18H,4,7-15H2,(H,25,26)/t17-,18-,21-/m1/s1
InChIKeyONLXGBZNPBAYMU-DBXWQHBBSA-N
XLogP2.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The IUPAC name of (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid (CID 164636458) is (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The canonical SMILES for (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is O=C1CCCN1CCN1C[C@H]2C[C@H](c3ccccc3)CC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
The InChIKey is ONLXGBZNPBAYMU-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-19-7-4-10-23(19)12-11-22-14-18-13-17(16-5-2-1-3-6-16)8-9-21(18,15-22)20(25)26/h1-3,5-6,17-18H,4,7-15H2,(H,25,26)/t17-,18-,21-/m1/s1.
What are the key properties of (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid?
(3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid has a molecular weight of 356.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-phenyl-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid is sourced from PubChem (CID 164636458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).