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1246639-53-1 | 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-[[2-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl]-, 1,1-dimethylethyl ester, (2R,4R)-rel-
CAS No: 1246639-53-1 Catalog No: AG000MJV MDL No:MFCD12756149
Product Description
Catalog Number:
AG000MJV
Chemical Name:
1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-[[2-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl]-, 1,1-dimethylethyl ester, (2R,4R)-rel-
CAS Number:
1246639-53-1
Molecular Formula:
C21H30N2O5
Molecular Weight:
390.4733
MDL Number:
MFCD12756149
IUPAC Name:
tert-butyl (2S,4S)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
InChI:
InChI=1S/C21H30N2O5/c1-21(2,3)28-20(26)23-13-15(24)12-18(23)19(25)22-11-5-6-17(22)14-7-9-16(27-4)10-8-14/h7-10,15,17-18,24H,5-6,11-13H2,1-4H3/t15-,17?,18-/m0/s1
InChI Key:
KEXKZZSHCPPTLW-YKOWGRMDSA-N
SMILES:
COc1ccc(cc1)C1CCCN1C(=O)[C@H]1C[C@H](CN1C(=O)OC(C)(C)C)O
Properties
Complexity:
568
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
390.215g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
390.48g/mol
Monoisotopic Mass:
390.215g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
79.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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