2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

C15H31N3O4S — CID 167711505

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC.C1CC2NCCOC2C1.CS(=O)(=O)N1CCOC2CNCC21
InChIInChI=1S/C7H14N2O3S.C7H13NO.CH4/c1-13(10,11)9-2-3-12-7-5-8-4-6(7)9;1-2-6-7(3-1)9-5-4-8-6;/h6-8H,2-5H2,1H3;6-8H,1-5H2;1H4
InChIKeyZXEQPTPMVPBOHW-UHFFFAOYSA-N
MW349.50 g/mol
LogP-0.22
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (PubChem CID 167711505) has the molecular formula C15H31N3O4S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
PubChem CID167711505
Molecular FormulaC15H31N3O4S
Molecular Weight349.50 g/mol
Exact Mass349.20
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
SMILESC.C1CC2NCCOC2C1.CS(=O)(=O)N1CCOC2CNCC21
InChIInChI=1S/C7H14N2O3S.C7H13NO.CH4/c1-13(10,11)9-2-3-12-7-5-8-4-6(7)9;1-2-6-7(3-1)9-5-4-8-6;/h6-8H,2-5H2,1H3;6-8H,1-5H2;1H4
InChIKeyZXEQPTPMVPBOHW-UHFFFAOYSA-N
XLogP-0.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine (CID 167711505) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is C.C1CC2NCCOC2C1.CS(=O)(=O)N1CCOC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
The InChIKey is ZXEQPTPMVPBOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S.C7H13NO.CH4/c1-13(10,11)9-2-3-12-7-5-8-4-6(7)9;1-2-6-7(3-1)9-5-4-8-6;/h6-8H,2-5H2,1H3;6-8H,1-5H2;1H4.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine has a molecular weight of 349.50 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;methane;4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 167711505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).