(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

C14H23N3O4S — CID 11132892

IUPAC(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
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CNC3)[C@H]21
InChIInChI=1S/C14H23N3O4S/c1-8(2)11-12-10(17(14(11)19)22(3,20)21)4-5-16(12)13(18)9-6-15-7-9/h8-12,15H,4-7H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyUHJPNBNGISGAJS-GRYCIOLGSA-N
MW329.42 g/mol
LogP-0.75
Rot. Bonds3

About (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

(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 (PubChem CID 11132892) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11132892
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(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
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CNC3)[C@H]21
InChIInChI=1S/C14H23N3O4S/c1-8(2)11-12-10(17(14(11)19)22(3,20)21)4-5-16(12)13(18)9-6-15-7-9/h8-12,15H,4-7H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyUHJPNBNGISGAJS-GRYCIOLGSA-N
XLogP-0.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-1-(3-piperidin-3-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
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(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
(3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395722
(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
(3aS,6R,6aR)-1-[4-(cyclopropylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 57164787
(3aR,6S,6aS)-1-[4-[(dimethylamino)methyl]-1H-pyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 70088967
(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
(3aR,6S,6aS)-1-[5-[(dimethylamino)methyl]-1-methylpyrrole-2-carbonyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 57267232
(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
methyl (2S)-1-[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobut-2-enyl]pyrrolidine-2-carboxylate
CID 57114835
(3aS,6R,6aR)-1-[4-[[methyl(propyl)amino]methyl]benzoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 10906215

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CNC3)[C@H]21.
What is the InChIKey of (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?
The InChIKey is UHJPNBNGISGAJS-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-8(2)11-12-10(17(14(11)19)22(3,20)21)4-5-16(12)13(18)9-6-15-7-9/h8-12,15H,4-7H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.42 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11132892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).