(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C13H20N2O3S — CID 97379267

IUPAC(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)C1CC1
InChIInChI=1S/C13H20N2O3S/c1-2-8-14-11-7-9-15(12(11)5-6-13(14)16)19(17,18)10-3-4-10/h2,10-12H,1,3-9H2/t11-,12-/m1/s1
InChIKeyNHIADUDIJIIPOK-VXGBXAGGSA-N
MW284.38 g/mol
LogP0.73
Rot. Bonds4

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

(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379267) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379267
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)C1CC1
InChIInChI=1S/C13H20N2O3S/c1-2-8-14-11-7-9-15(12(11)5-6-13(14)16)19(17,18)10-3-4-10/h2,10-12H,1,3-9H2/t11-,12-/m1/s1
InChIKeyNHIADUDIJIIPOK-VXGBXAGGSA-N
XLogP0.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379263
(3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379297
(3aR,7aR)-1-(3-fluorocyclobutanecarbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 131680994
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422947
(3aS,7aS)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460755
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379252
(5S)-1,5-bis(prop-2-enyl)pyrrolidin-2-one
CID 11286664
(3aR,6aS)-1-(3-methylphenyl)sulfonyl-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458688
(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825960
(3aR,7aR)-1-(5-methylfuran-2-carbonyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379262
(3aR,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124797456
(5S,6R)-5-hydroxy-6-methyl-1-prop-2-enylpiperidin-2-one
CID 118169161

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379267) is (3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)C1CC1.
What is the InChIKey of (3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is NHIADUDIJIIPOK-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-8-14-11-7-9-15(12(11)5-6-13(14)16)19(17,18)10-3-4-10/h2,10-12H,1,3-9H2/t11-,12-/m1/s1.
What are the key properties of (3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 284.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-cyclopropylsulfonyl-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).