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118080-79-8 molecular structure
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tert-butyl N-[(2S)-but-3-yn-2-yl]carbamate

ChemBase ID: 162467
Molecular Formular: C9H15NO2
Molecular Mass: 169.2209
Monoisotopic Mass: 169.11027873
SMILES and InChIs

SMILES:
C(=O)(N[C@H](C#C)C)OC(C)(C)C
Canonical SMILES:
C[C@H](NC(=O)OC(C)(C)C)C#C
InChI:
InChI=1S/C9H15NO2/c1-6-7(2)10-8(11)12-9(3,4)5/h1,7H,2-5H3,(H,10,11)/t7-/m0/s1
InChIKey:
AMWSEGBTTPQUKW-ZETCQYMHSA-N

Cite this record

CBID:162467 http://www.chembase.cn/molecule-162467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S)-but-3-yn-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S)-but-3-yn-2-yl]carbamate
Synonyms
N-[(1S)-1-methyl-2-propyn-1-yl]carbamic Acid 1,1-Dimethylethyl Ester
(S)-(1-Methyl-2-propynyl)carbamic Acid 1,1-Dimethylethyl Ester
[(1S)-1-methyl-2-propynyl]carbamic Acid 1,1-Dimethylethyl Ester
(S)-N-Boc-3-amino-1-butyne
CAS Number
118080-79-8
PubChem SID
162256602
PubChem CID
10986677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B601610 external link Add to cart
PubChem 10986677 external link
Data Source Data ID Price
TRC
B601610 external link Add to cart Please log in.
Data Source Data ID
PubChem 10986677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8691225  H Acceptors
H Donor LogD (pH = 5.5) 1.5112966 
LogD (pH = 7.4) 1.5112965  Log P 1.5112966 
Molar Refractivity 46.7908 cm3 Polarizability 18.118757 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B601610 external link
The S-enantiomer of N-Boc-3-amino-1-butyne (B601600).

REFERENCES

REFERENCES

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  • • Fujita, M. et al.: Chem. Pharmac. Bull., 46, 631 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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