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101930-01-2 | Butanoic acid, 3-oxo-, (3S)-1-(phenylmethyl)-3-pyrrolidinyl ester
CAS No: 101930-01-2 Catalog No: AG0005Z7 MDL No:
Product Description
Catalog Number:
AG0005Z7
Chemical Name:
Butanoic acid, 3-oxo-, (3S)-1-(phenylmethyl)-3-pyrrolidinyl ester
CAS Number:
101930-01-2
Molecular Formula:
C15H19NO3
Molecular Weight:
261.3163
IUPAC Name:
[(3S)-1-benzylpyrrolidin-3-yl] 3-oxobutanoate
InChI:
InChI=1S/C15H19NO3/c1-12(17)9-15(18)19-14-7-8-16(11-14)10-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3/t14-/m0/s1
InChI Key:
CJULNPMQJAXWPZ-AWEZNQCLSA-N
SMILES:
CC(=O)CC(=O)O[C@H]1CCN(C1)Cc1ccccc1
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
261.136g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.321g/mol
Monoisotopic Mass:
261.136g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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