tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C10H18FNO3S — CID 14824286

IUPACtert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)F
InChIInChI=1S/C10H18FNO3S/c1-10(2,3)15-9(14)12-7(8(11)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyFAEAYOPZAOSGJA-ZETCQYMHSA-N
MW251.32 g/mol
LogP2.13
Rot. Bonds5

About tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 14824286) has the molecular formula C10H18FNO3S and a molecular weight of 251.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID14824286
Molecular FormulaC10H18FNO3S
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Nametert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)F
InChIInChI=1S/C10H18FNO3S/c1-10(2,3)15-9(14)12-7(8(11)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyFAEAYOPZAOSGJA-ZETCQYMHSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(s)-2-(Tert-butoxycarbonylamino)-4-(methylthio)butanal
CID 13245620
((R)-2-Ethylsulfanyl-1-formyl-ethyl)-carbamic acid tert-butyl ester
CID 44326383
tert-butyl N-(4-(methylsulfanyl)-1-oxobutan-2-yl)carbamate
CID 11053542
S-(2-acetamidoethyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 44565140
S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 44565188
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoic acid
CID 1633439
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoic Acid
CID 4871763
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-4-(methylthio)butanoate
CID 11097398
(S)-S-Ethyl 2-((tert-butoxycarbonyl)amino)propanethioate
CID 12968640
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioic S-acid
CID 46192125
Carbamic acid, ((1S)-1-(2-(methylthio)ethyl)-2-oxopropyl)-, 1,1-dimethylethyl ester
CID 88263791
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoate
CID 4141184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 14824286) is tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)F.
What is the InChIKey of tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FAEAYOPZAOSGJA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18FNO3S/c1-10(2,3)15-9(14)12-7(8(11)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 251.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-fluoro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 14824286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).