tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate

C21H40N2O10S — CID 159277641

IUPACtert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CO)C1.CC(C)(C)OC(=O)N1CCO[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO6S.C10H19NO4/c1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/t9-;8-/m00/s1
InChIKeyKYNAQRNLKYZGHA-PVSSEACSSA-N
MW512.62 g/mol
LogP1.21
Rot. Bonds4

About tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate (PubChem CID 159277641) has the molecular formula C21H40N2O10S and a molecular weight of 512.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
PubChem CID159277641
Molecular FormulaC21H40N2O10S
Molecular Weight512.62 g/mol
Exact Mass512.24
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CO)C1.CC(C)(C)OC(=O)N1CCO[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO6S.C10H19NO4/c1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/t9-;8-/m00/s1
InChIKeyKYNAQRNLKYZGHA-PVSSEACSSA-N
XLogP1.21
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-Hydroxymethyl-morpholine-4-carboxylic acid tert-butyl ester (R)-2-Hydroxymethyl-morpholine-4-carboxylic acid tert-butyl ester
CID 86593644
1,1-Dimethylethyl 2-[[(methylsulfonyl)oxy]methyl]-2-(hydroxymethyl)-4-morpholinecarboxylate
CID 86628648
tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 87598310
Tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride
CID 157999533
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
Tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride
CID 158227104
Tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 159277642
Tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 159322786
tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384797
tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384798
Tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384799
[1-[[(2S)-6,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methoxy]-2-methylpropan-2-yl] (5S)-5-(hydroxymethyl)-4-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 174253444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate (CID 159277641) is tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](CO)C1.CC(C)(C)OC(=O)N1CCO[C@H](COS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The InChIKey is KYNAQRNLKYZGHA-PVSSEACSSA-N. The full InChI is InChI=1S/C11H21NO6S.C10H19NO4/c1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3/t9-;8-/m00/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate has a molecular weight of 512.62 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 159277641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).