(6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

C8H14N2O3S — CID 59954843

IUPAC(6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESC[C@@H]1C(=O)N(S(C)(=O)=O)C2CCN[C@H]21
InChIInChI=1S/C8H14N2O3S/c1-5-7-6(3-4-9-7)10(8(5)11)14(2,12)13/h5-7,9H,3-4H2,1-2H3/t5-,6?,7-/m0/s1
InChIKeyXRAUQQGGTMSGQI-LOJRBXKRSA-N
MW218.28 g/mol
LogP-0.85
Rot. Bonds1

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

(6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (PubChem CID 59954843) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is (6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
PubChem CID59954843
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name(6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESC[C@@H]1C(=O)N(S(C)(=O)=O)C2CCN[C@H]21
InChIInChI=1S/C8H14N2O3S/c1-5-7-6(3-4-9-7)10(8(5)11)14(2,12)13/h5-7,9H,3-4H2,1-2H3/t5-,6?,7-/m0/s1
InChIKeyXRAUQQGGTMSGQI-LOJRBXKRSA-N
XLogP-0.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 20645487
(3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 18395845
4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride
CID 141009121
4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 140994862
(5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67121365
(4-methylsulfonyl-5-oxo-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-6-yl) acetate
CID 141009125
(4R)-4-methyl-1-methylsulfonylazetidin-2-one
CID 14061022
(3aR,6S,6aS)-1-(azetidine-3-carbonyl)-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 11132892
5-oxo-N-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-sulfonamide
CID 70310087
(3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 59029788
(3aS,6R,6aR)-4-methylsulfonyl-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 54442855
(3aS,6R,6aR)-4-methylsulfonyl-6-[4-(piperidin-1-ylmethyl)phenyl]sulfonyl-6-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 70244887

Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (CID 59954843) is (6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is C[C@@H]1C(=O)N(S(C)(=O)=O)C2CCN[C@H]21.
What is the InChIKey of (6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is XRAUQQGGTMSGQI-LOJRBXKRSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-5-7-6(3-4-9-7)10(8(5)11)14(2,12)13/h5-7,9H,3-4H2,1-2H3/t5-,6?,7-/m0/s1.
What are the key properties of (6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
(6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 218.28 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 59954843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).