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1142223-08-2 | Benzenepropanoic acid, β-cyclopropyl-3-hydroxy-, methyl ester, (βS)-
CAS No: 1142223-08-2 Catalog No: AG000AV4 MDL No:MFCD27956898
Product Description
Catalog Number:
AG000AV4
Chemical Name:
Benzenepropanoic acid, β-cyclopropyl-3-hydroxy-, methyl ester, (βS)-
CAS Number:
1142223-08-2
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
MDL Number:
MFCD27956898
IUPAC Name:
methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
InChI:
InChI=1S/C13H16O3/c1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3/t12-/m0/s1
InChI Key:
PXBFBXFVUPMAJK-LBPRGKRZSA-N
SMILES:
COC(=O)C[C@H](c1cccc(c1)O)C1CC1
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
220.11g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.268g/mol
Monoisotopic Mass:
220.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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