(3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C13H22N2O3S — CID 97379297

IUPAC(3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CC1CC1
InChIInChI=1S/C13H22N2O3S/c1-2-19(17,18)15-8-7-11-12(15)5-6-13(16)14(11)9-10-3-4-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyBLCWWISVHVEVTM-VXGBXAGGSA-N
MW286.40 g/mol
LogP0.81
Rot. Bonds4

About (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379297) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379297
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name(3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CC1CC1
InChIInChI=1S/C13H22N2O3S/c1-2-19(17,18)15-8-7-11-12(15)5-6-13(16)14(11)9-10-3-4-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyBLCWWISVHVEVTM-VXGBXAGGSA-N
XLogP0.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aR)-1-ethylsulfonyl-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379387
(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379267
(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460772
(3aR,7aR)-4-(cyclopropylmethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422950
(3aS,7aS)-4-(cyclopropylmethyl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460792
(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379263
1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 61355027
(3aR,7aR)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124913998
(3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97378532
(3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97404055
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
2-(1-ethylsulfonylpyrrolidin-2-yl)cyclohexan-1-one
CID 79546272

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379297) is (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is CCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CC1CC1.
What is the InChIKey of (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is BLCWWISVHVEVTM-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-19(17,18)15-8-7-11-12(15)5-6-13(16)14(11)9-10-3-4-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 286.40 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).