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1245648-14-9 | 3-Pyrrolidinecarboxylic acid, 1-[(4-methoxyphenyl)methyl]-4-[[(phenylmethoxy)carbonyl]amino]-, methyl ester, (3R,4R)-rel-
CAS No: 1245648-14-9 Catalog No: AG000MBI MDL No:
Product Description
Catalog Number:
AG000MBI
Chemical Name:
3-Pyrrolidinecarboxylic acid, 1-[(4-methoxyphenyl)methyl]-4-[[(phenylmethoxy)carbonyl]amino]-, methyl ester, (3R,4R)-rel-
CAS Number:
1245648-14-9
Molecular Formula:
C22H26N2O5
Molecular Weight:
398.4522
IUPAC Name:
methyl (3R,4R)-1-[(4-methoxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylate
InChI:
InChI=1S/C22H26N2O5/c1-27-18-10-8-16(9-11-18)12-24-13-19(21(25)28-2)20(14-24)23-22(26)29-15-17-6-4-3-5-7-17/h3-11,19-20H,12-15H2,1-2H3,(H,23,26)/t19-,20+/m1/s1
InChI Key:
JWNOQNSQBPBFLF-UXHICEINSA-N
SMILES:
COC(=O)[C@@H]1CN(C[C@@H]1NC(=O)OCc1ccccc1)Cc1ccc(cc1)OC
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
398.184g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
398.459g/mol
Monoisotopic Mass:
398.184g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
77.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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