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30293-86-8 | Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S)-
CAS No: 30293-86-8 Catalog No: AG002ZJA MDL No:MFCD00191531
Product Description
Catalog Number:
AG002ZJA
Chemical Name:
Butanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S)-
CAS Number:
30293-86-8
Molecular Formula:
C7H11NO3
Molecular Weight:
157.1671
MDL Number:
MFCD00191531
IUPAC Name:
methyl (2S)-2-isocyanato-3-methylbutanoate
InChI:
InChI=1S/C7H11NO3/c1-5(2)6(8-4-9)7(10)11-3/h5-6H,1-3H3/t6-/m0/s1
InChI Key:
JCVZXXSBCISMLJ-LURJTMIESA-N
SMILES:
COC(=O)[C@H](C(C)C)N=C=O
Properties
Complexity:
182
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
157.074g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
157.169g/mol
Monoisotopic Mass:
157.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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