(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile

C14H21N3O — CID 70338028

IUPAC(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1NC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H21N3O/c15-8-11-5-3-7-17(11)14(18)13-12-6-2-1-4-10(12)9-16-13/h10-13,16H,1-7,9H2/t10-,11+,12+,13+/m1/s1
InChIKeyKHMWPCVJRGZSPT-VOAKCMCISA-N
MW247.34 g/mol
LogP1.28
Rot. Bonds1

About (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 70338028) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID70338028
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1NC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H21N3O/c15-8-11-5-3-7-17(11)14(18)13-12-6-2-1-4-10(12)9-16-13/h10-13,16H,1-7,9H2/t10-,11+,12+,13+/m1/s1
InChIKeyKHMWPCVJRGZSPT-VOAKCMCISA-N
XLogP1.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile 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 (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile (CID 70338028) is (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@H]1NC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is KHMWPCVJRGZSPT-VOAKCMCISA-N. The full InChI is InChI=1S/C14H21N3O/c15-8-11-5-3-7-17(11)14(18)13-12-6-2-1-4-10(12)9-16-13/h10-13,16H,1-7,9H2/t10-,11+,12+,13+/m1/s1.
What are the key properties of (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70338028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).