[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate

C17H20N2O7S — CID 90295549

IUPAC[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12
InChIInChI=1S/C17H20N2O7S/c1-27(22,23)25-10-15-13-9-24-14-8-11(18-7-3-2-4-16(18)20)5-6-12(14)19(13)17(21)26-15/h5-6,8,13,15H,2-4,7,9-10H2,1H3/t13-,15-/m0/s1
InChIKeyNWUTXIHDADMEOO-ZFWWWQNUSA-N
MW396.42 g/mol
LogP1.27
Rot. Bonds4

About [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate

[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (PubChem CID 90295549) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
PubChem CID90295549
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12
InChIInChI=1S/C17H20N2O7S/c1-27(22,23)25-10-15-13-9-24-14-8-11(18-7-3-2-4-16(18)20)5-6-12(14)19(13)17(21)26-15/h5-6,8,13,15H,2-4,7,9-10H2,1H3/t13-,15-/m0/s1
InChIKeyNWUTXIHDADMEOO-ZFWWWQNUSA-N
XLogP1.27
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate with MolForge

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Related Compounds

N-[[(3S,3aS)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495307
N-[[(3S,3aS)-8-fluoro-1-oxo-7-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495308
N-[[(3S,3aS)-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56646978
(3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 141726012
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]methanesulfonamide
CID 148343088
N-[[(3S,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156532169
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-N-methylacetamide
CID 162647066
[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl acetate
CID 162652928
(3R,3aR)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 162654169
N-[[(3S,3aS)-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 162668989
N-acetyl-N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 162677108
(3R,3aS)-7-(4,4-difluoropiperidin-1-yl)-8-fluoro-3-(hydroxymethyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 141725996

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (CID 90295549) is [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-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)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12.
What is the InChIKey of [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The InChIKey is NWUTXIHDADMEOO-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-27(22,23)25-10-15-13-9-24-14-8-11(18-7-3-2-4-16(18)20)5-6-12(14)19(13)17(21)26-15/h5-6,8,13,15H,2-4,7,9-10H2,1H3/t13-,15-/m0/s1.
What are the key properties of [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
[(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate has a molecular weight of 396.42 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-1-oxo-7-(2-oxopiperidin-1-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 90295549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).