[3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid

C14H13BF2N2O3 — CID 174048232

IUPAC[3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid
SMILESO=C(c1cnc2c(B(O)O)cccc2c1)N1CCC(F)(F)C1
InChIInChI=1S/C14H13BF2N2O3/c16-14(17)4-5-19(8-14)13(20)10-6-9-2-1-3-11(15(21)22)12(9)18-7-10/h1-3,6-7,21-22H,4-5,8H2
InChIKeyVYMKWIDAQFJDLJ-UHFFFAOYSA-N
MW306.08 g/mol
LogP0.40
Rot. Bonds2

About [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid

[3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid (PubChem CID 174048232) has the molecular formula C14H13BF2N2O3 and a molecular weight of 306.08 g/mol. Its IUPAC name is [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid.

Molecular Properties

Compound Name[3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid
PubChem CID174048232
Molecular FormulaC14H13BF2N2O3
Molecular Weight306.08 g/mol
Exact Mass306.10
IUPAC Name[3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid
SMILESO=C(c1cnc2c(B(O)O)cccc2c1)N1CCC(F)(F)C1
InChIInChI=1S/C14H13BF2N2O3/c16-14(17)4-5-19(8-14)13(20)10-6-9-2-1-3-11(15(21)22)12(9)18-7-10/h1-3,6-7,21-22H,4-5,8H2
InChIKeyVYMKWIDAQFJDLJ-UHFFFAOYSA-N
XLogP0.40
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid
CID 174108504
(8-bromoquinolin-3-yl)-(4,4-difluoropiperidin-1-yl)methanone
CID 154667126
[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid
CID 174108509
6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methyl-[1,2]oxazolo[4,5-b]pyridin-3-one
CID 176733505
6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-2-methyl-1,2-benzoxazol-3-one
CID 154667127
(3,3-difluoropyrrolidin-1-yl)-(5-ethenylnaphthalen-2-yl)methanone
CID 171396749
(4,4-difluoropiperidin-1-yl)-(5-fluoro-6-methyl-3-pyridinyl)methanone
CID 168987947
(8-methoxyquinolin-3-yl)-pyrrolidin-1-ylmethanone
CID 110489868
(3,5-dibromophenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 155289431
(5-amino-2-pyridinyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 138985813
[3-(2-bromophenyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 170459978
(3-bromo-5-methyl-2-pyridinyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 168679949

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid?
The IUPAC name of [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid (CID 174048232) is [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid.
What is the SMILES notation for [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid?
The canonical SMILES for [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid is O=C(c1cnc2c(B(O)O)cccc2c1)N1CCC(F)(F)C1.
What is the InChIKey of [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid?
The InChIKey is VYMKWIDAQFJDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BF2N2O3/c16-14(17)4-5-19(8-14)13(20)10-6-9-2-1-3-11(15(21)22)12(9)18-7-10/h1-3,6-7,21-22H,4-5,8H2.
What are the key properties of [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid?
[3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid has a molecular weight of 306.08 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid is sourced from PubChem (CID 174048232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).