(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C15H20N2O4S — CID 133137092

IUPAC(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESO=S(=O)(C1CC1)N1C[C@@H](Oc2cccnc2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C15H20N2O4S/c18-22(19,12-5-6-12)17-10-14(15-13(17)4-2-8-20-15)21-11-3-1-7-16-9-11/h1,3,7,9,12-15H,2,4-6,8,10H2/t13-,14+,15+/m0/s1
InChIKeyFXSDJTKNHYFXJX-RRFJBIMHSA-N
MW324.40 g/mol
LogP1.18
Rot. Bonds4

About (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 133137092) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID133137092
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESO=S(=O)(C1CC1)N1C[C@@H](Oc2cccnc2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C15H20N2O4S/c18-22(19,12-5-6-12)17-10-14(15-13(17)4-2-8-20-15)21-11-3-1-7-16-9-11/h1,3,7,9,12-15H,2,4-6,8,10H2/t13-,14+,15+/m0/s1
InChIKeyFXSDJTKNHYFXJX-RRFJBIMHSA-N
XLogP1.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

(3S,3aS,7aR)-N,N-dimethyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 127023494
(4aS,7S,7aR)-4-methylsulfonyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365943
[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(furan-3-yl)methanone
CID 98777580
(3R,3aR,7aR)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133139675
(3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97380776
1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 131683075
[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1H-pyrrol-3-yl)methanone
CID 131683319
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136527
2-[(3S,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-N,N-diethylethanamine
CID 125188332
[(3R,3aR,7aS)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 133142280
(3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 155877082
1-[(3R,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 155828127

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 133137092) is (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is O=S(=O)(C1CC1)N1C[C@@H](Oc2cccnc2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is FXSDJTKNHYFXJX-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-22(19,12-5-6-12)17-10-14(15-13(17)4-2-8-20-15)21-11-3-1-7-16-9-11/h1,3,7,9,12-15H,2,4-6,8,10H2/t13-,14+,15+/m0/s1.
What are the key properties of (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 324.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-1-cyclopropylsulfonyl-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 133137092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).