4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine

C13H25N3O3S — CID 134925124

IUPAC4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine
SMILESCC(C)C(C(=[N+]=[N-])S(=O)(=O)C(C)(C)C)N1CCOCC1
InChIInChI=1S/C13H25N3O3S/c1-10(2)11(16-6-8-19-9-7-16)12(15-14)20(17,18)13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyTXPABPUPRNXNJB-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.18
Rot. Bonds3

About 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine

4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine (PubChem CID 134925124) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine.

Molecular Properties

Compound Name4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine
PubChem CID134925124
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine
SMILESCC(C)C(C(=[N+]=[N-])S(=O)(=O)C(C)(C)C)N1CCOCC1
InChIInChI=1S/C13H25N3O3S/c1-10(2)11(16-6-8-19-9-7-16)12(15-14)20(17,18)13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyTXPABPUPRNXNJB-UHFFFAOYSA-N
XLogP1.18
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine?
The IUPAC name of 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine (CID 134925124) is 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine.
What is the SMILES notation for 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine?
The canonical SMILES for 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine is CC(C)C(C(=[N+]=[N-])S(=O)(=O)C(C)(C)C)N1CCOCC1.
What is the InChIKey of 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine?
The InChIKey is TXPABPUPRNXNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-10(2)11(16-6-8-19-9-7-16)12(15-14)20(17,18)13(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine?
4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine has a molecular weight of 303.43 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butylsulfonyl-1-diazo-3-methylbutan-2-yl)morpholine is sourced from PubChem (CID 134925124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).