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1392214-14-0 | 1,3-Pyrrolidinedicarboxylic acid, 4-(3-hydroxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS No: 1392214-14-0 Catalog No: AG001AII MDL No:
Product Description
Catalog Number:
AG001AII
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-(3-hydroxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1392214-14-0
Molecular Formula:
C16H20NO5-
Molecular Weight:
306.3337
IUPAC Name:
4-(3-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C16H21NO5/c1-16(2,3)22-15(21)17-8-12(13(9-17)14(19)20)10-5-4-6-11(18)7-10/h4-7,12-13,18H,8-9H2,1-3H3,(H,19,20)
InChI Key:
DPOXPYJPMOPXDB-UHFFFAOYSA-N
SMILES:
Oc1cccc(c1)[C@H]1CN(C[C@@H]1C(=O)[O-])C(=O)OC(C)(C)C
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.142g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
307.346g/mol
Monoisotopic Mass:
307.142g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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