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80293-72-7 | ethane; ethyl N-[2-(propoxymethyl)phenyl]carbamate; 2-hydroxy-2-oxo-acetate; 1-methyl-2,3,4,5-tetrahydropyrrole
CAS No: 80293-72-7 Catalog No: AG0053P9 MDL No:
Product Description
Catalog Number:
AG0053P9
Chemical Name:
ethane; ethyl N-[2-(propoxymethyl)phenyl]carbamate; 2-hydroxy-2-oxo-acetate; 1-methyl-2,3,4,5-tetrahydropyrrole
CAS Number:
80293-72-7
Molecular Formula:
C22H38N2O7
Molecular Weight:
442.5463
IUPAC Name:
ethane;ethyl N-[2-(propoxymethyl)phenyl]carbamate;2-hydroxy-2-oxoacetate;1-methylpyrrolidin-1-ium
InChI:
InChI=1S/C13H19NO3.C5H11N.C2H2O4.C2H6/c1-3-9-16-10-11-7-5-6-8-12(11)14-13(15)17-4-2;1-6-4-2-3-5-6;3-1(4)2(5)6;1-2/h5-8H,3-4,9-10H2,1-2H3,(H,14,15);2-5H2,1H3;(H,3,4)(H,5,6);1-2H3
InChI Key:
ABNARGQPNORECO-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.CN1CCCC1.CCCOCc1ccccc1NC(=O)OCC.CC
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.268g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
442.553g/mol
Monoisotopic Mass:
442.268g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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