(3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C17H22BF2NO3 — CID 174024776

IUPAC(3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCC(F)(F)C3)cc2)OC1(C)C
InChIInChI=1S/C17H22BF2NO3/c1-15(2)16(3,4)24-18(23-15)13-7-5-12(6-8-13)14(22)21-10-9-17(19,20)11-21/h5-8H,9-11H2,1-4H3
InChIKeyGXPWPEUUCKLSJW-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.47
Rot. Bonds2

About (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 174024776) has the molecular formula C17H22BF2NO3 and a molecular weight of 337.18 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID174024776
Molecular FormulaC17H22BF2NO3
Molecular Weight337.18 g/mol
Exact Mass337.17
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCC(F)(F)C3)cc2)OC1(C)C
InChIInChI=1S/C17H22BF2NO3/c1-15(2)16(3,4)24-18(23-15)13-7-5-12(6-8-13)14(22)21-10-9-17(19,20)11-21/h5-8H,9-11H2,1-4H3
InChIKeyGXPWPEUUCKLSJW-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 174024776) is (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)N3CCC(F)(F)C3)cc2)OC1(C)C.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is GXPWPEUUCKLSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF2NO3/c1-15(2)16(3,4)24-18(23-15)13-7-5-12(6-8-13)14(22)21-10-9-17(19,20)11-21/h5-8H,9-11H2,1-4H3.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 337.18 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 174024776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).