tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate

C16H32N2O3S — CID 154652687

IUPACtert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate
SMILESCC1(NS(=O)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H32N2O3S/c1-14(2,3)21-13(19)18-11-8-9-16(7,10-12-18)17-22(20)15(4,5)6/h17H,8-12H2,1-7H3
InChIKeyYOWVJWAJMNHURW-UHFFFAOYSA-N
MW332.51 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate

tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate (PubChem CID 154652687) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate
PubChem CID154652687
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate
SMILESCC1(NS(=O)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H32N2O3S/c1-14(2,3)21-13(19)18-11-8-9-16(7,10-12-18)17-22(20)15(4,5)6/h17H,8-12H2,1-7H3
InChIKeyYOWVJWAJMNHURW-UHFFFAOYSA-N
XLogP3.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate (CID 154652687) is tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate is CC1(NS(=O)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate?
The InChIKey is YOWVJWAJMNHURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-14(2,3)21-13(19)18-11-8-9-16(7,10-12-18)17-22(20)15(4,5)6/h17H,8-12H2,1-7H3.
What are the key properties of tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate?
tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate has a molecular weight of 332.51 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(tert-butylsulfinylamino)-4-methylazepane-1-carboxylate is sourced from PubChem (CID 154652687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).