(5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid

C19H17NO7S — CID 175139269

IUPAC(5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid
SMILESCOC(=O)C1[C@@H](C(=O)O)COS(=O)(=O)N1C1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H17NO7S/c1-26-19(23)17-15(18(21)22)10-27-28(24,25)20(17)16-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16/h2-9,15-17H,10H2,1H3,(H,21,22)/t15-,17?/m0/s1
InChIKeyJZDUQZVDMGOMCW-MYJWUSKBSA-N
MW403.41 g/mol
LogP1.58
Rot. Bonds3

About (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid

(5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid (PubChem CID 175139269) has the molecular formula C19H17NO7S and a molecular weight of 403.41 g/mol. Its IUPAC name is (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid
PubChem CID175139269
Molecular FormulaC19H17NO7S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name(5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid
SMILESCOC(=O)C1[C@@H](C(=O)O)COS(=O)(=O)N1C1c2ccccc2-c2ccccc21
InChIInChI=1S/C19H17NO7S/c1-26-19(23)17-15(18(21)22)10-27-28(24,25)20(17)16-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16/h2-9,15-17H,10H2,1H3,(H,21,22)/t15-,17?/m0/s1
InChIKeyJZDUQZVDMGOMCW-MYJWUSKBSA-N
XLogP1.58
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid with MolForge

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Related Compounds

4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 162698834
methyl (4S)-2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
CID 101166881
(2S,4R)-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136585449
(1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 101160821
3-O-benzyl 4-O-methyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 135075839
dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate
CID 26475940
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propan-2-yloxypropanoate;4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
CID 163741666
9-O-(9H-fluoren-9-ylmethyl) 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936324
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxylic acid
CID 3066353
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 18735611

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid?
The IUPAC name of (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid (CID 175139269) is (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid.
What is the SMILES notation for (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid?
The canonical SMILES for (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid is COC(=O)C1[C@@H](C(=O)O)COS(=O)(=O)N1C1c2ccccc2-c2ccccc21.
What is the InChIKey of (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid?
The InChIKey is JZDUQZVDMGOMCW-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H17NO7S/c1-26-19(23)17-15(18(21)22)10-27-28(24,25)20(17)16-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16/h2-9,15-17H,10H2,1H3,(H,21,22)/t15-,17?/m0/s1.
What are the key properties of (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid?
(5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(9H-fluoren-9-yl)-4-methoxycarbonyl-2,2-dioxooxathiazinane-5-carboxylic acid is sourced from PubChem (CID 175139269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).