(4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

C16H21FN2O3S — CID 120913787

IUPAC(4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(CS(=O)(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)cc1F
InChIInChI=1S/C16H21FN2O3S/c1-11-5-6-12(8-14(11)17)10-23(21,22)19-7-3-4-13-15(19)9-18(2)16(13)20/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyKDZUISPPDMOQJO-UKRRQHHQSA-N
MW340.42 g/mol
LogP1.52
Rot. Bonds3

About (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 120913787) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID120913787
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name(4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(CS(=O)(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)cc1F
InChIInChI=1S/C16H21FN2O3S/c1-11-5-6-12(8-14(11)17)10-23(21,22)19-7-3-4-13-15(19)9-18(2)16(13)20/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3/t13-,15-/m1/s1
InChIKeyKDZUISPPDMOQJO-UKRRQHHQSA-N
XLogP1.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 120913787) is (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is Cc1ccc(CS(=O)(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)cc1F.
What is the InChIKey of (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KDZUISPPDMOQJO-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c1-11-5-6-12(8-14(11)17)10-23(21,22)19-7-3-4-13-15(19)9-18(2)16(13)20/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 340.42 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 120913787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).