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13672-05-4 | 2,4-Pyrrolidinedicarboxylic acid, 3-(1-methylethyl)-5-oxo-
CAS No: 13672-05-4 Catalog No: AG00129K MDL No:
Product Description
Catalog Number:
AG00129K
Chemical Name:
2,4-Pyrrolidinedicarboxylic acid, 3-(1-methylethyl)-5-oxo-
CAS Number:
13672-05-4
Molecular Formula:
C9H13NO5
Molecular Weight:
215.2032
IUPAC Name:
5-oxo-3-propan-2-ylpyrrolidine-2,4-dicarboxylic acid
InChI:
InChI=1S/C9H13NO5/c1-3(2)4-5(8(12)13)7(11)10-6(4)9(14)15/h3-6H,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChI Key:
XKJNBGXNIAOMQB-UHFFFAOYSA-N
SMILES:
OC(=O)C1NC(=O)C(C1C(C)C)C(=O)O
NSC Number:
154937
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
215.205g/mol
Monoisotopic Mass:
215.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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