1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile

C17H23BN2O2 — CID 127263407

IUPAC1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile
SMILESCC1(C)OB(c2cccc(N3CCC(C#N)C3)c2)OC1(C)C
InChIInChI=1S/C17H23BN2O2/c1-16(2)17(3,4)22-18(21-16)14-6-5-7-15(10-14)20-9-8-13(11-19)12-20/h5-7,10,13H,8-9,12H2,1-4H3
InChIKeyFHGQTAHYZFVFPN-UHFFFAOYSA-N
MW298.19 g/mol
LogP2.34
Rot. Bonds2

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

1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile (PubChem CID 127263407) has the molecular formula C17H23BN2O2 and a molecular weight of 298.19 g/mol. Its IUPAC name is 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile
PubChem CID127263407
Molecular FormulaC17H23BN2O2
Molecular Weight298.19 g/mol
Exact Mass298.19
IUPAC Name1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile
SMILESCC1(C)OB(c2cccc(N3CCC(C#N)C3)c2)OC1(C)C
InChIInChI=1S/C17H23BN2O2/c1-16(2)17(3,4)22-18(21-16)14-6-5-7-15(10-14)20-9-8-13(11-19)12-20/h5-7,10,13H,8-9,12H2,1-4H3
InChIKeyFHGQTAHYZFVFPN-UHFFFAOYSA-N
XLogP2.34
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 59354441
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
N-methyl-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-3-yl]acetamide
CID 170516875
2-(3-fluoropyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 140760789
2-(phenylmethoxymethyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 78032009
(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 158435309
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
N-[1-(3-bromophenyl)piperidin-4-yl]-2-methoxyacetamide;2-methoxy-N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetamide
CID 161119255
[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171430476
1-(3-acetylphenyl)piperidine-3-carbonitrile
CID 117008107
1-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 67357061

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile (CID 127263407) is 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile is CC1(C)OB(c2cccc(N3CCC(C#N)C3)c2)OC1(C)C.
What is the InChIKey of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile?
The InChIKey is FHGQTAHYZFVFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O2/c1-16(2)17(3,4)22-18(21-16)14-6-5-7-15(10-14)20-9-8-13(11-19)12-20/h5-7,10,13H,8-9,12H2,1-4H3.
What are the key properties of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile?
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile has a molecular weight of 298.19 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 127263407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).