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

C12H23NO7S — CID 87598310

IUPACtert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@](CO)(COS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO7S/c1-11(2,3)20-10(15)13-5-6-18-12(7-13,8-14)9-19-21(4,16)17/h14H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyKAABOQLFURTLNT-LBPRGKRZSA-N
MW325.38 g/mol
LogP-0.04
Rot. Bonds4

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

tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate (PubChem CID 87598310) has the molecular formula C12H23NO7S and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
PubChem CID87598310
Molecular FormulaC12H23NO7S
Molecular Weight325.38 g/mol
Exact Mass325.12
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@](CO)(COS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO7S/c1-11(2,3)20-10(15)13-5-6-18-12(7-13,8-14)9-19-21(4,16)17/h14H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyKAABOQLFURTLNT-LBPRGKRZSA-N
XLogP-0.04
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate (CID 87598310) is tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@](CO)(COS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The InChIKey is KAABOQLFURTLNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H23NO7S/c1-11(2,3)20-10(15)13-5-6-18-12(7-13,8-14)9-19-21(4,16)17/h14H,5-9H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate has a molecular weight of 325.38 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 87598310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).