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1217698-68-4 | 1,2-Pyrrolidinedicarboxylic acid, 2-[(4-cyanophenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS No: 1217698-68-4 Catalog No: AG0015WG MDL No:MFCD06796816
Product Description
Catalog Number:
AG0015WG
Chemical Name:
1,2-Pyrrolidinedicarboxylic acid, 2-[(4-cyanophenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS Number:
1217698-68-4
Molecular Formula:
C18H21N2O4-
Molecular Weight:
329.3703
MDL Number:
MFCD06796816
IUPAC Name:
(2S)-2-[(4-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C18H22N2O4/c1-17(2,3)24-16(23)20-10-4-9-18(20,15(21)22)11-13-5-7-14(12-19)8-6-13/h5-8H,4,9-11H2,1-3H3,(H,21,22)/t18-/m0/s1
InChI Key:
XXEWRBYLYOPIDB-SFHVURJKSA-N
SMILES:
N#Cc1ccc(cc1)C[C@@]1(CCCN1C(=O)OC(C)(C)C)C(=O)[O-]
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
330.158g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.384g/mol
Monoisotopic Mass:
330.158g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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