tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate

C18H27NO6S — CID 91538126

IUPACtert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CN(C(=O)OC(C)(C)C)CC(C)O2)cc1
InChIInChI=1S/C18H27NO6S/c1-13-6-8-16(9-7-13)26(21,22)23-12-15-11-19(10-14(2)24-15)17(20)25-18(3,4)5/h6-9,14-15H,10-12H2,1-5H3/t14?,15-/m1/s1
InChIKeyNTGMEFNFOOUWKX-YSSOQSIOSA-N
MW385.48 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate

tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate (PubChem CID 91538126) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
PubChem CID91538126
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Nametert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CN(C(=O)OC(C)(C)C)CC(C)O2)cc1
InChIInChI=1S/C18H27NO6S/c1-13-6-8-16(9-7-13)26(21,22)23-12-15-11-19(10-14(2)24-15)17(20)25-18(3,4)5/h6-9,14-15H,10-12H2,1-5H3/t14?,15-/m1/s1
InChIKeyNTGMEFNFOOUWKX-YSSOQSIOSA-N
XLogP2.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 146664765
tert-butyl (2S)-2-ethyl-6-methylmorpholine-4-carboxylate
CID 135742569
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 156678841
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate (CID 91538126) is tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate is Cc1ccc(S(=O)(=O)OC[C@H]2CN(C(=O)OC(C)(C)C)CC(C)O2)cc1.
What is the InChIKey of tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate?
The InChIKey is NTGMEFNFOOUWKX-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-13-6-8-16(9-7-13)26(21,22)23-12-15-11-19(10-14(2)24-15)17(20)25-18(3,4)5/h6-9,14-15H,10-12H2,1-5H3/t14?,15-/m1/s1.
What are the key properties of tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate?
tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 91538126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).