(3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

C10H16N2O3S — CID 18395845

IUPAC(3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCS(=O)(=O)N1C(=O)[C@H](C2CC2)[C@H]2NCC[C@@H]21
InChIInChI=1S/C10H16N2O3S/c1-16(14,15)12-7-4-5-11-9(7)8(10(12)13)6-2-3-6/h6-9,11H,2-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyQQHUBOHXQHXQRG-YIZRAAEISA-N
MW244.32 g/mol
LogP-0.46
Rot. Bonds2

About (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (PubChem CID 18395845) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
PubChem CID18395845
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name(3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCS(=O)(=O)N1C(=O)[C@H](C2CC2)[C@H]2NCC[C@@H]21
InChIInChI=1S/C10H16N2O3S/c1-16(14,15)12-7-4-5-11-9(7)8(10(12)13)6-2-3-6/h6-9,11H,2-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyQQHUBOHXQHXQRG-YIZRAAEISA-N
XLogP-0.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (CID 18395845) is (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is CS(=O)(=O)N1C(=O)[C@H](C2CC2)[C@H]2NCC[C@@H]21.
What is the InChIKey of (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is QQHUBOHXQHXQRG-YIZRAAEISA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-16(14,15)12-7-4-5-11-9(7)8(10(12)13)6-2-3-6/h6-9,11H,2-5H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 244.32 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 18395845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).