[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone

C13H22N2O4S — CID 98897400

IUPAC[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
SMILESC[C@@H]1C[C@@H]1C(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1
InChIInChI=1S/C13H22N2O4S/c1-9-7-10(9)13(16)14-4-3-12-11(8-14)15(5-6-19-12)20(2,17)18/h9-12H,3-8H2,1-2H3/t9-,10+,11+,12+/m1/s1
InChIKeyIAVBFAWOESBCOL-RHYQMDGZSA-N
MW302.40 g/mol
LogP-0.10
Rot. Bonds2

About [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone

[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone (PubChem CID 98897400) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
PubChem CID98897400
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
SMILESC[C@@H]1C[C@@H]1C(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1
InChIInChI=1S/C13H22N2O4S/c1-9-7-10(9)13(16)14-4-3-12-11(8-14)15(5-6-19-12)20(2,17)18/h9-12H,3-8H2,1-2H3/t9-,10+,11+,12+/m1/s1
InChIKeyIAVBFAWOESBCOL-RHYQMDGZSA-N
XLogP-0.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone?
The IUPAC name of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone (CID 98897400) is [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone.
What is the SMILES notation for [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone?
The canonical SMILES for [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone is C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H]2OCCN(S(C)(=O)=O)[C@H]2C1.
What is the InChIKey of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone?
The InChIKey is IAVBFAWOESBCOL-RHYQMDGZSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9-7-10(9)13(16)14-4-3-12-11(8-14)15(5-6-19-12)20(2,17)18/h9-12H,3-8H2,1-2H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone?
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone has a molecular weight of 302.40 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2R)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 98897400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).