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1245648-12-7 | 1-Pyrrolidineacetic acid, α-(2-methylpropyl)-2-oxo-3-[4-(phenylmethoxy)phenyl]-, methyl ester, (αR,3R)-rel-
CAS No: 1245648-12-7 Catalog No: AG000MBK MDL No:
Product Description
Catalog Number:
AG000MBK
Chemical Name:
1-Pyrrolidineacetic acid, α-(2-methylpropyl)-2-oxo-3-[4-(phenylmethoxy)phenyl]-, methyl ester, (αR,3R)-rel-
CAS Number:
1245648-12-7
Molecular Formula:
C24H29NO4
Molecular Weight:
395.4914
IUPAC Name:
methyl (2S)-4-methyl-2-[(3S)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]pentanoate
InChI:
InChI=1S/C24H29NO4/c1-17(2)15-22(24(27)28-3)25-14-13-21(23(25)26)19-9-11-20(12-10-19)29-16-18-7-5-4-6-8-18/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22-/m0/s1
InChI Key:
UOLCAUYQEMHCMP-VXKWHMMOSA-N
SMILES:
COC(=O)[C@H](N1CC[C@@H](C1=O)c1ccc(cc1)OCc1ccccc1)CC(C)C
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
395.21g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
395.499g/mol
Monoisotopic Mass:
395.21g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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