(4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C13H18N2O4S — CID 124784112

IUPAC(4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCS(=O)(=O)N1CCO[C@H]2[C@H]1CC[C@H]2Oc1ccccn1
InChIInChI=1S/C13H18N2O4S/c1-20(16,17)15-8-9-18-13-10(15)5-6-11(13)19-12-4-2-3-7-14-12/h2-4,7,10-11,13H,5-6,8-9H2,1H3/t10-,11-,13+/m1/s1
InChIKeyYHGUAAWSVRXDKJ-WZRBSPASSA-N
MW298.36 g/mol
LogP0.65
Rot. Bonds3

About (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 124784112) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID124784112
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCS(=O)(=O)N1CCO[C@H]2[C@H]1CC[C@H]2Oc1ccccn1
InChIInChI=1S/C13H18N2O4S/c1-20(16,17)15-8-9-18-13-10(15)5-6-11(13)19-12-4-2-3-7-14-12/h2-4,7,10-11,13H,5-6,8-9H2,1H3/t10-,11-,13+/m1/s1
InChIKeyYHGUAAWSVRXDKJ-WZRBSPASSA-N
XLogP0.65
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(3R,3aS,7aR)-1-methylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366377
(4aS,7S,7aR)-4-methylsulfonyl-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366052
(4aS,7S,7aR)-4-methylsulfonyl-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365943
(3R,3aR,7aS)-1-ethylsulfonyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 133136608
(4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366087
[(4aR,7S,7aS)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methylfuran-3-yl)methanone
CID 124806519
[(4aR,7R,7aS)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone
CID 124893418
[(4aR,7R,7aS)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 124810695
(4aR,7S,7aS)-4-(furan-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133140485
(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155852589
[(4aR,7R,7aS)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrimidin-4-ylmethanone
CID 124792657
[(4aS,7R,7aR)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-2-ylmethanone
CID 97365692

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 124784112) is (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CS(=O)(=O)N1CCO[C@H]2[C@H]1CC[C@H]2Oc1ccccn1.
What is the InChIKey of (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is YHGUAAWSVRXDKJ-WZRBSPASSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20(16,17)15-8-9-18-13-10(15)5-6-11(13)19-12-4-2-3-7-14-12/h2-4,7,10-11,13H,5-6,8-9H2,1H3/t10-,11-,13+/m1/s1.
What are the key properties of (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 298.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-4-methylsulfonyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 124784112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).