4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate

C22H23NO7S — CID 162698834

IUPAC4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO7S/c1-22(2,3)30-20(24)19-13-29-31(26,27)23(19)21(25)28-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyCTZVPVBBIHPWHB-IBGZPJMESA-N
MW445.49 g/mol
LogP3.22
Rot. Bonds3

About 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate

4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate (PubChem CID 162698834) has the molecular formula C22H23NO7S and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
PubChem CID162698834
Molecular FormulaC22H23NO7S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1COS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO7S/c1-22(2,3)30-20(24)19-13-29-31(26,27)23(19)21(25)28-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3/t19-/m0/s1
InChIKeyCTZVPVBBIHPWHB-IBGZPJMESA-N
XLogP3.22
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
1-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 100928046
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,3,3-trifluoro-2-hydroxypropoxy)propanoic acid;9H-fluoren-9-ylmethyl (4S)-4-acetyl-2,2-dioxooxathiazolidine-3-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-(3,3,3-trifluoro-2-hydroxypropoxy)butan-2-yl]carbamate
CID 163557982
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]propanoic acid
CID 169035460
(3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59904204
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
9H-fluoren-9-ylmethyl 2,2-dioxooxathiazinane-3-carboxylate
CID 89034992

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate (CID 162698834) is 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1COS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
The InChIKey is CTZVPVBBIHPWHB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO7S/c1-22(2,3)30-20(24)19-13-29-31(26,27)23(19)21(25)28-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3/t19-/m0/s1.
What are the key properties of 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate?
4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate has a molecular weight of 445.49 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 162698834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).