methyl (2S)-2-isocyanato-3,3-dimethylbutanoate

HCID 59856496
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Basic information

Standard SMILES
COC(=O)[C@@H](N=C=O)C(C)(C)C
InChIKey
KIWOXGRYRHPUQC-ZCFIWIBFSA-N
Molecular formula
C8H13NO3
Average molar mass
171.19 g/mol
Monoisotopic mass
171.08954328

Names & identifiers

Preferred name
methyl (2S)-2-isocyanato-3,3-dimethylbutanoate
IUPAC
methyl (2S)-2-isocyanato-3,3-dimethylbutanoate

Names & synonyms

methyl (2S)-2-isocyanato-3,3-dimethylbutanoate144164-32-9SCHEMBL1579513KIWOXGRYRHPUQC-ZCFIWIBFSA-Nmethyl 3-methyl-N-(oxomethylene)-L-valinatemethyl (s)-2-isocyanato-3,3-dimethylbutanoatemethyl(2S)-2-isocyanato-3,3-dimethylbutanoateEN300-1458587

Database identifiers

PubChem CID
59856496

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
55.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
12

Related reactions

7 records
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Compound notes

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