methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate

C15H23NO4S — CID 175064867

IUPACmethyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1CN(Cc2ccccc2)C(C)(C)CO1
InChIInChI=1S/C15H23NO4S/c1-15(2)12-20-14(11-21(17,18)19-3)10-16(15)9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyFJDSQFZDPVFPNQ-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.64
Rot. Bonds5

About methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate

methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate (PubChem CID 175064867) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate
PubChem CID175064867
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namemethyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1CN(Cc2ccccc2)C(C)(C)CO1
InChIInChI=1S/C15H23NO4S/c1-15(2)12-20-14(11-21(17,18)19-3)10-16(15)9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyFJDSQFZDPVFPNQ-UHFFFAOYSA-N
XLogP1.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzyl-5,5-dimethylmorpholin-2-yl) ethanesulfonate
CID 175064868
1-[(2S)-4-benzyl-5,5-dimethylmorpholin-2-yl]-2,2-dimethylpropan-1-ol
CID 162723839
ethyl 5,5-dimethyl-2-(2-phenylethyl)morpholine-4-carboxylate
CID 110707040
2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane
CID 11389846
(5R)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985398
(5S)-1-benzyl-2,2,5-trimethylpiperazine
CID 94985399
2-(1-benzyl-5,5-dimethylpyrrolidin-3-yl)ethanamine
CID 117018668
2-benzyl-5,5-dimethyl-4-[(4-methylphenyl)methylsulfonyl]morpholine
CID 110643844
1-benzyl-2,2-dimethylpyrrolidine
CID 10954329
1-(2-benzyl-5,5-dimethylmorpholin-4-yl)pentan-1-one
CID 110643761
ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate
CID 129410416
2-benzyl-4-(4-fluoro-2-methylphenyl)sulfonyl-5,5-dimethylmorpholine
CID 110643831

Frequently Asked Questions

What is the IUPAC name of methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate?
The IUPAC name of methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate (CID 175064867) is methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate.
What is the SMILES notation for methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate?
The canonical SMILES for methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate is COS(=O)(=O)CC1CN(Cc2ccccc2)C(C)(C)CO1.
What is the InChIKey of methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate?
The InChIKey is FJDSQFZDPVFPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-15(2)12-20-14(11-21(17,18)19-3)10-16(15)9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate?
methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate has a molecular weight of 313.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-benzyl-5,5-dimethylmorpholin-2-yl)methanesulfonate is sourced from PubChem (CID 175064867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).