[(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate

C15H18N2O7S — CID 90295756

IUPAC[(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCC(=O)N(C)c1ccc2c(c1)OC[C@H]1[C@H](COS(C)(=O)=O)OC(=O)N21
InChIInChI=1S/C15H18N2O7S/c1-9(18)16(2)10-4-5-11-13(6-10)22-7-12-14(8-23-25(3,20)21)24-15(19)17(11)12/h4-6,12,14H,7-8H2,1-3H3/t12-,14-/m0/s1
InChIKeyCKDGSAVNSIUGCA-JSGCOSHPSA-N
MW370.38 g/mol
LogP0.73
Rot. Bonds4

About [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate

[(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (PubChem CID 90295756) has the molecular formula C15H18N2O7S and a molecular weight of 370.38 g/mol. Its IUPAC name is [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
PubChem CID90295756
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Name[(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCC(=O)N(C)c1ccc2c(c1)OC[C@H]1[C@H](COS(C)(=O)=O)OC(=O)N21
InChIInChI=1S/C15H18N2O7S/c1-9(18)16(2)10-4-5-11-13(6-10)22-7-12-14(8-23-25(3,20)21)24-15(19)17(11)12/h4-6,12,14H,7-8H2,1-3H3/t12-,14-/m0/s1
InChIKeyCKDGSAVNSIUGCA-JSGCOSHPSA-N
XLogP0.73
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (CID 90295756) is [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is CC(=O)N(C)c1ccc2c(c1)OC[C@H]1[C@H](COS(C)(=O)=O)OC(=O)N21.
What is the InChIKey of [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The InChIKey is CKDGSAVNSIUGCA-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-9(18)16(2)10-4-5-11-13(6-10)22-7-12-14(8-23-25(3,20)21)24-15(19)17(11)12/h4-6,12,14H,7-8H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
[(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate has a molecular weight of 370.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 90295756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).