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139755-62-7 | 3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-propanoate
CAS No: 139755-62-7 Catalog No: AG001BO7 MDL No:
Product Description
Catalog Number:
AG001BO7
Chemical Name:
3,4-Pyrrolidinediol, 2-[(4-methoxyphenyl)methyl]-, 3-propanoate
CAS Number:
139755-62-7
Molecular Formula:
C15H23NO5
Molecular Weight:
297.3468
IUPAC Name:
2-[(4-methoxyphenyl)methyl]pyrrolidine-3,4-diol;propanoic acid
InChI:
InChI=1S/C12H17NO3.C3H6O2/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10;1-2-3(4)5/h2-5,10-15H,6-7H2,1H3;2H2,1H3,(H,4,5)
InChI Key:
IACMJRFAXXSOBU-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CC1NCC(C1O)O.CCC(=O)O
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.158g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
297.351g/mol
Monoisotopic Mass:
297.158g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
99A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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