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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Related Compounds

tert-butyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372967
tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate
CID 97174990
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate
CID 58348292
(S)-N-[(1R)-1-cyclohexylpropyl]-2-methylpropane-2-sulfinamide
CID 124563966
2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-[(2R)-1-ethoxy-1-oxopropan-2-yl]azetidine-1-carboxylate
CID 97300225
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl 3-(1-amino-2-hydroxyethyl)azetidine-1-carboxylate
CID 83910033
2-methyl-N-[1-(oxan-4-yl)propyl]propane-2-sulfinamide
CID 138706841
tert-butyl 3-[(1R)-1-(propan-2-ylamino)ethyl]azetidine-1-carboxylate
CID 97174928

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).