(3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H28N4O5S — CID 57223072

IUPAC(3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]12
InChIInChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyMEDXAFZZWXHGBT-XIRDDKMYSA-N
MW424.52 g/mol
LogP0.93
Rot. Bonds5

About (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 57223072) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID57223072
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name(3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]12
InChIInChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16-,17-/m0/s1
InChIKeyMEDXAFZZWXHGBT-XIRDDKMYSA-N
XLogP0.93
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(3aS,6R,6aR)-1-[2-[[cyclopropyl(methyl)amino]methyl]-1,3-oxazole-4-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 11069913
(3aR,6S,6aS)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 70104152
(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 70104668
(3aR,6S,6aS)-1-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 70132512
(3aR,6S,6aS)-4-methylsulfonyl-1-[2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 57223080
(3aS,6R,6aR)-1-[2-[(4-methylpiperazin-1-yl)methyl]furan-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 70107063
(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)furan-2-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 70105920
(3aS,6R,6aR)-1-[1-methyl-3-(morpholin-4-ylmethyl)pyrazole-5-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 70104580
(3aS,6R,6aR)-4-methylsulfonyl-1-[2-[(4-phenylpiperidin-1-yl)methyl]furan-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 142645892
(3aS,6R,6aR)-1-[1-(cyclopropylmethyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 10862702
(3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 70105434
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 57223072) is (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]12.
What is the InChIKey of (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is MEDXAFZZWXHGBT-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16-,17-/m0/s1.
What are the key properties of (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 424.52 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-4-methylsulfonyl-6-propan-2-yl-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 57223072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).