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Also known as: 874290-59-2, N-cbz-4-amino-2-fluorophenylboronic acid, [2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid, Carbamic acid,(4-borono-3-fluorophenyl)-,c-(phenylmethyl)ester, Carbamic acid, (4-borono-3-fluorophenyl)-, c-(phenylmethyl) ester, (4-{[(benzyloxy)carbonyl]amino}-2-fluorophenyl)boronic acid
Molecular Formula
C14H13BFNO4
Molecular Weight
289.07  g/mol
InChI Key
MPXQYNYBUZHTMR-UHFFFAOYSA-N

CAS 874290-59-2
1 2D Structure

CAS 874290-59-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
2.1.2 InChI
InChI=1S/C14H13BFNO4/c16-13-8-11(6-7-12(13)15(19)20)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
2.1.3 InChI Key
MPXQYNYBUZHTMR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
B(C1=C(C=C(C=C1)NC(=O)OCC2=CC=CC=C2)F)(O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 874290-59-2

2. N-cbz-4-amino-2-fluorophenylboronic Acid

3. [2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic Acid

4. Carbamic Acid,(4-borono-3-fluorophenyl)-,c-(phenylmethyl)ester

5. Carbamic Acid, (4-borono-3-fluorophenyl)-, C-(phenylmethyl) Ester

6. (4-{[(benzyloxy)carbonyl]amino}-2-fluorophenyl)boronic Acid

7. Schembl2174663

8. Amino-2-fluorophenylboronic Acid

9. Bcp09830

10. Cs-m1460

11. Akos027339022

12. Carbamic Acid, (4-borono-3-fluorophenyl)-, C-(phenylmethyl) Ester (9ci)

13. Zinc203697597

14. Cs-13314

15. Db-119920

16. Ft-0697128

17. A851893

18. 4-(benzyloxycarbonylamino)-2-fluorophenylboronicacid

19. (4-(((benzyloxy)carbonyl)amino)-2-fluorophenyl)boronicacid

20. 4-(benzyloxycarbonylamino)-2-fluorophenylboronic Acid

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 289.07 g/mol
Molecular Formula C14H13BFNO4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass289.0921662 g/mol
Monoisotopic Mass289.0921662 g/mol
Topological Polar Surface Area78.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity339
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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