tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate

C17H25NO5S — CID 141474930

IUPACtert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(19)18-9-10-22-15(11-18)13-24(20,21)12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1
InChIKeyJGMCQZYARDHFRF-HNNXBMFYSA-N
MW355.46 g/mol
LogP2.24
Rot. Bonds4

About tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate

tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate (PubChem CID 141474930) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
PubChem CID141474930
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Nametert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(19)18-9-10-22-15(11-18)13-24(20,21)12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1
InChIKeyJGMCQZYARDHFRF-HNNXBMFYSA-N
XLogP2.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
CID 123628570
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl 2-[[[(1S)-2-phenylcyclopropyl]amino]methyl]morpholine-4-carboxylate
CID 70810940
tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 139996842
tert-butyl 2-[[cyclopropylmethyl(methyl)sulfamoyl]methyl]morpholine-4-carboxylate
CID 126823150

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate (CID 141474930) is tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](CS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate?
The InChIKey is JGMCQZYARDHFRF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-17(2,3)23-16(19)18-9-10-22-15(11-18)13-24(20,21)12-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate?
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate is sourced from PubChem (CID 141474930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).