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1217669-63-0 | 1,2-Pyrrolidinedicarboxylic acid, 2-[(2-methylphenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS No: 1217669-63-0 Catalog No: AG0015VE MDL No:MFCD06796769
Product Description
Catalog Number:
AG0015VE
Chemical Name:
1,2-Pyrrolidinedicarboxylic acid, 2-[(2-methylphenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-
CAS Number:
1217669-63-0
Molecular Formula:
C18H24NO4-
Molecular Weight:
318.3875
MDL Number:
MFCD06796769
IUPAC Name:
(2S)-2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C18H25NO4/c1-13-8-5-6-9-14(13)12-18(15(20)21)10-7-11-19(18)16(22)23-17(2,3)4/h5-6,8-9H,7,10-12H2,1-4H3,(H,20,21)/t18-/m0/s1
InChI Key:
RRSHJVJIWMYMJI-SFHVURJKSA-N
SMILES:
O=C(N1CCC[C@]1(Cc1ccccc1C)C(=O)[O-])OC(C)(C)C
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
319.178g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
319.401g/mol
Monoisotopic Mass:
319.178g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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