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

C18H22N2O8S — CID 90295535

IUPAC[(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](COS(C)(=O)=O)OC(=O)N32)C(=O)C1
InChIInChI=1S/C18H22N2O8S/c1-25-12-5-6-19(17(21)8-12)11-3-4-13-15(7-11)26-9-14-16(10-27-29(2,23)24)28-18(22)20(13)14/h3-4,7,12,14,16H,5-6,8-10H2,1-2H3/t12-,14+,16+/m1/s1
InChIKeyOTAYPMPOCXXGHK-INWMFGNUSA-N
MW426.45 g/mol
LogP0.89
Rot. Bonds5

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

[(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (PubChem CID 90295535) has the molecular formula C18H22N2O8S and a molecular weight of 426.45 g/mol. Its IUPAC name is [(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-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-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
PubChem CID90295535
Molecular FormulaC18H22N2O8S
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Name[(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](COS(C)(=O)=O)OC(=O)N32)C(=O)C1
InChIInChI=1S/C18H22N2O8S/c1-25-12-5-6-19(17(21)8-12)11-3-4-13-15(7-11)26-9-14-16(10-27-29(2,23)24)28-18(22)20(13)14/h3-4,7,12,14,16H,5-6,8-10H2,1-2H3/t12-,14+,16+/m1/s1
InChIKeyOTAYPMPOCXXGHK-INWMFGNUSA-N
XLogP0.89
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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)-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
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
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)-8-fluoro-3-(methoxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 147711616
1-[(3S,3aR)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
CID 156495329
2-[(3S,3aR)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
CID 156495330
[(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 methanesulfonate
CID 156495332
[(3S,3aR)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
CID 156532106
[(3R,3aS)-8-fluoro-1-oxo-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
CID 156532328

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-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-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (CID 90295535) is [(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-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-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-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-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is CO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](COS(C)(=O)=O)OC(=O)N32)C(=O)C1.
What is the InChIKey of [(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The InChIKey is OTAYPMPOCXXGHK-INWMFGNUSA-N. The full InChI is InChI=1S/C18H22N2O8S/c1-25-12-5-6-19(17(21)8-12)11-3-4-13-15(7-11)26-9-14-16(10-27-29(2,23)24)28-18(22)20(13)14/h3-4,7,12,14,16H,5-6,8-10H2,1-2H3/t12-,14+,16+/m1/s1.
What are the key properties of [(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
[(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate has a molecular weight of 426.45 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 90295535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).