tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride

C22H43ClN2O10S — CID 158227104

IUPACtert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCOC(CO)C1.COCC1CN(C(=O)OC(C)(C)C)CCO1.CS(=O)(=O)Cl
InChIInChI=1S/C11H21NO4.C10H19NO4.CH3ClO2S/c1-11(2,3)16-10(13)12-5-6-15-9(7-12)8-14-4;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12;1-5(2,3)4/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H3
InChIKeyGDXSFKDUKJKYAS-UHFFFAOYSA-N
MW563.11 g/mol
LogP2.07
Rot. Bonds3

About tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride

tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride (PubChem CID 158227104) has the molecular formula C22H43ClN2O10S and a molecular weight of 563.11 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride
PubChem CID158227104
Molecular FormulaC22H43ClN2O10S
Molecular Weight563.11 g/mol
Exact Mass562.23
IUPAC Nametert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCOC(CO)C1.COCC1CN(C(=O)OC(C)(C)C)CCO1.CS(=O)(=O)Cl
InChIInChI=1S/C11H21NO4.C10H19NO4.CH3ClO2S/c1-11(2,3)16-10(13)12-5-6-15-9(7-12)8-14-4;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12;1-5(2,3)4/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H3
InChIKeyGDXSFKDUKJKYAS-UHFFFAOYSA-N
XLogP2.07
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.11
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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 (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 159277641
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 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride
CID 159976840
Rel-tert-butyl (2S,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 167995321
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate;tert-butyl (2R,6R)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 167995374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride?
The IUPAC name of tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride (CID 158227104) is tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride is CC(C)(C)OC(=O)N1CCOC(CO)C1.COCC1CN(C(=O)OC(C)(C)C)CCO1.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride?
The InChIKey is GDXSFKDUKJKYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4.C10H19NO4.CH3ClO2S/c1-11(2,3)16-10(13)12-5-6-15-9(7-12)8-14-4;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12;1-5(2,3)4/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride?
tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride has a molecular weight of 563.11 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 2-(methoxymethyl)morpholine-4-carboxylate;methanesulfonyl chloride is sourced from PubChem (CID 158227104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).