tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate

C15H30N2O3S — CID 137370714

IUPACtert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate
SMILESCC[C@H](NS(=O)C(C)(C)C)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H30N2O3S/c1-8-12(16-21(19)15(5,6)7)11-9-17(10-11)13(18)20-14(2,3)4/h11-12,16H,8-10H2,1-7H3/t12-,21?/m0/s1
InChIKeyBBKGKISZPIUENH-SXWUCCAISA-N
MW318.48 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate

tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate (PubChem CID 137370714) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate
PubChem CID137370714
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Nametert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate
SMILESCC[C@H](NS(=O)C(C)(C)C)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H30N2O3S/c1-8-12(16-21(19)15(5,6)7)11-9-17(10-11)13(18)20-14(2,3)4/h11-12,16H,8-10H2,1-7H3/t12-,21?/m0/s1
InChIKeyBBKGKISZPIUENH-SXWUCCAISA-N
XLogP2.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate (CID 137370714) is tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate is CC[C@H](NS(=O)C(C)(C)C)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate?
The InChIKey is BBKGKISZPIUENH-SXWUCCAISA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-8-12(16-21(19)15(5,6)7)11-9-17(10-11)13(18)20-14(2,3)4/h11-12,16H,8-10H2,1-7H3/t12-,21?/m0/s1.
What are the key properties of tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate?
tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate has a molecular weight of 318.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate is sourced from PubChem (CID 137370714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).