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

C19H26BF2NO3 — CID 164946164

IUPAC1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCc1cc(CC(=O)N2CCC(F)(F)C2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BF2NO3/c1-13-10-14(11-16(24)23-9-8-19(21,22)12-23)6-7-15(13)20-25-17(2,3)18(4,5)26-20/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyMOALTZIAJBWXCJ-UHFFFAOYSA-N
MW365.23 g/mol
LogP2.70
Rot. Bonds3

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

1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (PubChem CID 164946164) has the molecular formula C19H26BF2NO3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
PubChem CID164946164
Molecular FormulaC19H26BF2NO3
Molecular Weight365.23 g/mol
Exact Mass365.20
IUPAC Name1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
SMILESCc1cc(CC(=O)N2CCC(F)(F)C2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BF2NO3/c1-13-10-14(11-16(24)23-9-8-19(21,22)12-23)6-7-15(13)20-25-17(2,3)18(4,5)26-20/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyMOALTZIAJBWXCJ-UHFFFAOYSA-N
XLogP2.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 52.70
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 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The IUPAC name of 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone (CID 164946164) is 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is Cc1cc(CC(=O)N2CCC(F)(F)C2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
The InChIKey is MOALTZIAJBWXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BF2NO3/c1-13-10-14(11-16(24)23-9-8-19(21,22)12-23)6-7-15(13)20-25-17(2,3)18(4,5)26-20/h6-7,10H,8-9,11-12H2,1-5H3.
What are the key properties of 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone?
1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone has a molecular weight of 365.23 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropyrrolidin-1-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone is sourced from PubChem (CID 164946164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).