1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-O-tert-butyl 3-O-methyl 5-(2,4-difluorophenyl)-4-hydroxypyrrole-1,3-dicarboxylate

2.1.2 InChI

InChI=1S/C17H17F2NO5/c1-17(2,3)25-16(23)20-8-11(15(22)24-4)14(21)13(20)10-6-5-9(18)7-12(10)19/h5-8,21H,1-4H3

2.1.3 InChI Key

QDRCKDBKMASOFW-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2258638-52-5

2. Schembl23969950

3. Methyl 1-boc-5-(2,4-difluorophenyl)-4-hydroxy-1h-pyrrole-3-carboxylate

4. Sy311164

5. G79792

2.3 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₇F₂NO₅
Molecular Weight	353.32 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	77.8
Heavy Atom Count	25
Formal Charge	0
Complexity	510
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 2258638-52-5