tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate

C13H23NO6S — CID 87947287

IUPACtert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1/C=C/COS(C)(=O)=O
InChIInChI=1S/C13H23NO6S/c1-13(2,3)20-12(15)14-7-9-18-10-11(14)6-5-8-19-21(4,16)17/h5-6,11H,7-10H2,1-4H3/b6-5+/t11-/m1/s1
InChIKeyNUNJDTLKEBHMLW-MVIFTORASA-N
MW321.40 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate (PubChem CID 87947287) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate
PubChem CID87947287
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Nametert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1/C=C/COS(C)(=O)=O
InChIInChI=1S/C13H23NO6S/c1-13(2,3)20-12(15)14-7-9-18-10-11(14)6-5-8-19-21(4,16)17/h5-6,11H,7-10H2,1-4H3/b6-5+/t11-/m1/s1
InChIKeyNUNJDTLKEBHMLW-MVIFTORASA-N
XLogP1.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-3-methyl-2-[(E)-3-methylsulfonyloxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 58525460
tert-butyl (2S)-2-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate
CID 87947258
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 3-(2-hydroxypropan-2-yl)morpholine-4-carboxylate
CID 155289654
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl 3-(2,2-dimethylpropanoyl)morpholine-4-carboxylate
CID 103553976
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]morpholine-4-carboxylate
CID 165438860
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
CID 76668092
(3S)-3-(methylsulfonyloxymethyl)morpholine-4-carboxylic acid
CID 170344357
tert-butyl (3R)-3-(5H-tetrazol-5-yl)morpholine-4-carboxylate
CID 129389337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate (CID 87947287) is tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1/C=C/COS(C)(=O)=O.
What is the InChIKey of tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate?
The InChIKey is NUNJDTLKEBHMLW-MVIFTORASA-N. The full InChI is InChI=1S/C13H23NO6S/c1-13(2,3)20-12(15)14-7-9-18-10-11(14)6-5-8-19-21(4,16)17/h5-6,11H,7-10H2,1-4H3/b6-5+/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate is sourced from PubChem (CID 87947287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).