2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid

C16H18N2O8S — CID 118519595

IUPAC2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
SMILESO=C1COCCN1c1ccc2c(c1)OC[C@@H]1[C@@H](CCS(=O)(=O)O)OC(=O)N21
InChIInChI=1S/C16H18N2O8S/c19-15-9-24-5-4-17(15)10-1-2-11-14(7-10)25-8-12-13(3-6-27(21,22)23)26-16(20)18(11)12/h1-2,7,12-13H,3-6,8-9H2,(H,21,22,23)/t12-,13-/m1/s1
InChIKeyNRGPBAGJKPGBON-CHWSQXEVSA-N
MW398.39 g/mol
LogP0.41
Rot. Bonds4

About 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid

2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid (PubChem CID 118519595) has the molecular formula C16H18N2O8S and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
PubChem CID118519595
Molecular FormulaC16H18N2O8S
Molecular Weight398.39 g/mol
Exact Mass398.08
IUPAC Name2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid
SMILESO=C1COCCN1c1ccc2c(c1)OC[C@@H]1[C@@H](CCS(=O)(=O)O)OC(=O)N21
InChIInChI=1S/C16H18N2O8S/c19-15-9-24-5-4-17(15)10-1-2-11-14(7-10)25-8-12-13(3-6-27(21,22)23)26-16(20)18(11)12/h1-2,7,12-13H,3-6,8-9H2,(H,21,22,23)/t12-,13-/m1/s1
InChIKeyNRGPBAGJKPGBON-CHWSQXEVSA-N
XLogP0.41
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR)-3-(hydroxymethyl)-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295587
1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxylic acid
CID 123824235
(3R,3aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295553
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-6-chloro-1-benzothiophene-2-carboxamide
CID 118519580
N-(5-chlorothiophen-2-yl)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazine-3-carboxamide
CID 123666501
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 118519588
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide
CID 118519581
7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 123199036
(3R,3aS)-3-(hydroxymethyl)-7-[6-(3-oxomorpholin-4-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 71601380
N-[[(3S,3aS)-1-oxo-8-(3-oxomorpholin-4-yl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 91826230
(3S,3aS)-3-[3-(4-chlorophenyl)-3-oxopropyl]-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158517792
(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158628808

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid (CID 118519595) is 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid is O=C1COCCN1c1ccc2c(c1)OC[C@@H]1[C@@H](CCS(=O)(=O)O)OC(=O)N21.
What is the InChIKey of 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid?
The InChIKey is NRGPBAGJKPGBON-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18N2O8S/c19-15-9-24-5-4-17(15)10-1-2-11-14(7-10)25-8-12-13(3-6-27(21,22)23)26-16(20)18(11)12/h1-2,7,12-13H,3-6,8-9H2,(H,21,22,23)/t12-,13-/m1/s1.
What are the key properties of 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid?
2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid has a molecular weight of 398.39 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 118519595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).