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1144036-48-5 | 1-Piperazinecarboxylic acid, 4-[3-(2,3-dihydro-2-oxo-6-benzoxazolyl)-3-oxopropyl]-, (3-chloro-5-fluorophenyl)methyl ester
CAS No: 1144036-48-5 Catalog No: AG000B8U MDL No:
Product Description
Catalog Number:
AG000B8U
Chemical Name:
1-Piperazinecarboxylic acid, 4-[3-(2,3-dihydro-2-oxo-6-benzoxazolyl)-3-oxopropyl]-, (3-chloro-5-fluorophenyl)methyl ester
CAS Number:
1144036-48-5
Molecular Formula:
C22H21ClFN3O5
Molecular Weight:
461.8706
IUPAC Name:
(3-chloro-5-fluorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
InChI:
InChI=1S/C22H21ClFN3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
InChI Key:
ICQHCDUKHGYQCR-UHFFFAOYSA-N
SMILES:
Fc1cc(COC(=O)N2CCN(CC2)CCC(=O)c2ccc3c(c2)oc(=O)[nH]3)cc(c1)Cl
Properties
Complexity:
705
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
461.115g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
461.874g/mol
Monoisotopic Mass:
461.115g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
88.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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