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119807-84-0 | Butanedioic acid, 2-(phenylmethyl)-, 1-methyl ester, (2R)-
CAS No: 119807-84-0 Catalog No: AG000POA MDL No:MFCD00211258
Product Description
Catalog Number:
AG000POA
Chemical Name:
Butanedioic acid, 2-(phenylmethyl)-, 1-methyl ester, (2R)-
CAS Number:
119807-84-0
Molecular Formula:
C12H13O4-
Molecular Weight:
221.2292
MDL Number:
MFCD00211258
IUPAC Name:
(3R)-3-benzyl-4-methoxy-4-oxobutanoic acid
InChI:
InChI=1S/C12H14O4/c1-16-12(15)10(8-11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/t10-/m1/s1
InChI Key:
BUNMUVFKMIOEQU-SNVBAGLBSA-N
SMILES:
COC(=O)[C@H](Cc1ccccc1)CC(=O)[O-]
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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