(3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H21N3O4S — CID 99990204

IUPAC(3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CN(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C15H21N3O4S/c19-14-12-5-1-2-6-13(12)15(20)18(14)11-9-17(10-11)23(21,22)16-7-3-4-8-16/h1-2,11-13H,3-10H2/t12-,13+
InChIKeyHNFPNULASNRVJV-BETUJISGSA-N
MW339.42 g/mol
LogP-0.04
Rot. Bonds3

About (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 99990204) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID99990204
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CN(S(=O)(=O)N2CCCC2)C1
InChIInChI=1S/C15H21N3O4S/c19-14-12-5-1-2-6-13(12)15(20)18(14)11-9-17(10-11)23(21,22)16-7-3-4-8-16/h1-2,11-13H,3-10H2/t12-,13+
InChIKeyHNFPNULASNRVJV-BETUJISGSA-N
XLogP-0.04
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 99990204) is (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CN(S(=O)(=O)N2CCCC2)C1.
What is the InChIKey of (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HNFPNULASNRVJV-BETUJISGSA-N. The full InChI is InChI=1S/C15H21N3O4S/c19-14-12-5-1-2-6-13(12)15(20)18(14)11-9-17(10-11)23(21,22)16-7-3-4-8-16/h1-2,11-13H,3-10H2/t12-,13+.
What are the key properties of (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 339.42 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 99990204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).