(3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C16H22N2O3S — CID 97458637

IUPAC(3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C16H22N2O3S/c1-3-17-14-8-9-18(15(14)10-16(17)19)22(20,21)11-13-6-4-12(2)5-7-13/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyMGNRBKQTHFJFHR-LSDHHAIUSA-N
MW322.43 g/mol
LogP1.52
Rot. Bonds4

About (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97458637) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97458637
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccc(C)cc1
InChIInChI=1S/C16H22N2O3S/c1-3-17-14-8-9-18(15(14)10-16(17)19)22(20,21)11-13-6-4-12(2)5-7-13/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m0/s1
InChIKeyMGNRBKQTHFJFHR-LSDHHAIUSA-N
XLogP1.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97458637) is (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccc(C)cc1.
What is the InChIKey of (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is MGNRBKQTHFJFHR-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-3-17-14-8-9-18(15(14)10-16(17)19)22(20,21)11-13-6-4-12(2)5-7-13/h4-7,14-15H,3,8-11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 322.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-ethyl-1-[(4-methylphenyl)methylsulfonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97458637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).