1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile

C14H21N3O3S — CID 131685963

IUPAC1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile
SMILESCS(=O)(=O)N1C[C@@H]2CCN(C(=O)C3(C#N)CCCC3)[C@@H]2C1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)16-8-11-4-7-17(12(11)9-16)13(18)14(10-15)5-2-3-6-14/h11-12H,2-9H2,1H3/t11-,12+/m0/s1
InChIKeyQPZITMIXSHAPME-NWDGAFQWSA-N
MW311.41 g/mol
LogP0.56
Rot. Bonds2

About 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile

1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 131685963) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile
PubChem CID131685963
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile
SMILESCS(=O)(=O)N1C[C@@H]2CCN(C(=O)C3(C#N)CCCC3)[C@@H]2C1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)16-8-11-4-7-17(12(11)9-16)13(18)14(10-15)5-2-3-6-14/h11-12H,2-9H2,1H3/t11-,12+/m0/s1
InChIKeyQPZITMIXSHAPME-NWDGAFQWSA-N
XLogP0.56
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-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 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile (CID 131685963) is 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile is CS(=O)(=O)N1C[C@@H]2CCN(C(=O)C3(C#N)CCCC3)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is QPZITMIXSHAPME-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-21(19,20)16-8-11-4-7-17(12(11)9-16)13(18)14(10-15)5-2-3-6-14/h11-12H,2-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile?
1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 311.41 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 131685963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).