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156724-48-0 | 3-Piperidinecarboxylic acid, 1-[2-hydroxy-2-(3-methyl-1H-pyrrol-2-yl)ethyl]-4-[(1-oxopropyl)phenylamino]-, methyl ester
CAS No: 156724-48-0 Catalog No: AG001OY3 MDL No:
Product Description
Catalog Number:
AG001OY3
Chemical Name:
3-Piperidinecarboxylic acid, 1-[2-hydroxy-2-(3-methyl-1H-pyrrol-2-yl)ethyl]-4-[(1-oxopropyl)phenylamino]-, methyl ester
CAS Number:
156724-48-0
Molecular Formula:
C23H31N3O4
Molecular Weight:
413.5099
IUPAC Name:
methyl 1-[2-hydroxy-2-(3-methyl-1H-pyrrol-2-yl)ethyl]-4-(N-propanoylanilino)piperidine-3-carboxylate
InChI:
InChI=1S/C23H31N3O4/c1-4-21(28)26(17-8-6-5-7-9-17)19-11-13-25(14-18(19)23(29)30-3)15-20(27)22-16(2)10-12-24-22/h5-10,12,18-20,24,27H,4,11,13-15H2,1-3H3
InChI Key:
PSIIAXVYWZDJTG-UHFFFAOYSA-N
SMILES:
COC(=O)C1CN(CCC1N(c1ccccc1)C(=O)CC)CC(c1[nH]ccc1C)O
Properties
Complexity:
581
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.231g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
413.518g/mol
Monoisotopic Mass:
413.231g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
85.9A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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