tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate

C11H20N2O3S — CID 130004276

IUPACtert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(O)C#N
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)16-10(15)13-8(5-6-17-4)9(14)7-12/h8-9,14H,5-6H2,1-4H3,(H,13,15)
InChIKeyJVXWZICBUJOMOC-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.52
Rot. Bonds5

About tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate

tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate (PubChem CID 130004276) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
PubChem CID130004276
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Nametert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(O)C#N
InChIInChI=1S/C11H20N2O3S/c1-11(2,3)16-10(15)13-8(5-6-17-4)9(14)7-12/h8-9,14H,5-6H2,1-4H3,(H,13,15)
InChIKeyJVXWZICBUJOMOC-UHFFFAOYSA-N
XLogP1.52
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoate
CID 91551587
tert-butyl N-[1-(azanylidyne(113C)methyl)-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 57385968
tert-butyl N-[(1R,2S)-1-cyano-3-cyclobutyl-1-hydroxypropan-2-yl]carbamate
CID 94863793
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
diethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentan-2-yl]propanedioate
CID 122222240
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
tert-butyl N-(5-methylsulfanylpent-1-en-3-yl)carbamate
CID 90058718
(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154729026
2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 154730311
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
CID 85120556

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate (CID 130004276) is tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate is CSCCC(NC(=O)OC(C)(C)C)C(O)C#N.
What is the InChIKey of tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate?
The InChIKey is JVXWZICBUJOMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-11(2,3)16-10(15)13-8(5-6-17-4)9(14)7-12/h8-9,14H,5-6H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate?
tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate has a molecular weight of 260.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyano-1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate is sourced from PubChem (CID 130004276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).