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1161787-85-4 | 1,3-Pyrrolidinedicarboxylic acid, 4-[3-(methoxymethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS No: 1161787-85-4 Catalog No: AG000BU8 MDL No:
Product Description
Catalog Number:
AG000BU8
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-[3-(methoxymethyl)phenyl]-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1161787-85-4
Molecular Formula:
C18H24NO5-
Molecular Weight:
334.3869
IUPAC Name:
(3R,4S)-4-[3-(methoxymethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-9-14(15(10-19)16(20)21)13-7-5-6-12(8-13)11-23-4/h5-8,14-15H,9-11H2,1-4H3,(H,20,21)/t14-,15+/m1/s1
InChI Key:
WBUKCTAOALJTAN-CABCVRRESA-N
SMILES:
COCc1cccc(c1)[C@H]1CN(C[C@@H]1C(=O)[O-])C(=O)OC(C)(C)C
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
335.173g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
335.4g/mol
Monoisotopic Mass:
335.173g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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