tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate

C21H39N5O9S — CID 159322786

IUPACtert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CN=[N+]=[N-])C1.CC(C)(C)OC(=O)N1CCOC(COS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO6S.C10H18N4O3/c1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)17-9(15)14-4-5-16-8(7-14)6-12-13-11/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3
InChIKeyLDZAMNOJAWDOQQ-UHFFFAOYSA-N
MW537.64 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate

tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate (PubChem CID 159322786) has the molecular formula C21H39N5O9S and a molecular weight of 537.64 g/mol. Its IUPAC name is tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
PubChem CID159322786
Molecular FormulaC21H39N5O9S
Molecular Weight537.64 g/mol
Exact Mass537.25
IUPAC Nametert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(CN=[N+]=[N-])C1.CC(C)(C)OC(=O)N1CCOC(COS(C)(=O)=O)C1
InChIInChI=1S/C11H21NO6S.C10H18N4O3/c1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)17-9(15)14-4-5-16-8(7-14)6-12-13-11/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3
InChIKeyLDZAMNOJAWDOQQ-UHFFFAOYSA-N
XLogP2.53
TPSA169.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl (2S)-2-[(E)-3-methylsulfonyloxyprop-1-enyl]morpholine-4-carboxylate
CID 87947258
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 2-(3-amino-3-oxopropyl)morpholine-4-carboxylate
CID 175429162
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl (2S)-2-(3-methoxy-3-oxopropyl)morpholine-4-carboxylate
CID 172685456
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737
tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 161480996
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 160517937
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate (CID 159322786) is tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(CN=[N+]=[N-])C1.CC(C)(C)OC(=O)N1CCOC(COS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
The InChIKey is LDZAMNOJAWDOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S.C10H18N4O3/c1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)17-9(15)14-4-5-16-8(7-14)6-12-13-11/h9H,5-8H2,1-4H3;8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate?
tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(azidomethyl)morpholine-4-carboxylate;tert-butyl 2-(methylsulfonyloxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 159322786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).