2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile

C19H27BN2O2 — CID 71295945

IUPAC2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
SMILESCC1(C)OB(c2ccc(C(C#N)N3CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C19H27BN2O2/c1-18(2)19(3,4)24-20(23-18)16-10-8-15(9-11-16)17(14-21)22-12-6-5-7-13-22/h8-11,17H,5-7,12-13H2,1-4H3
InChIKeyDWBAMUNCVWLBSN-UHFFFAOYSA-N
MW326.25 g/mol
LogP3.04
Rot. Bonds3

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

2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile (PubChem CID 71295945) has the molecular formula C19H27BN2O2 and a molecular weight of 326.25 g/mol. Its IUPAC name is 2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
PubChem CID71295945
Molecular FormulaC19H27BN2O2
Molecular Weight326.25 g/mol
Exact Mass326.22
IUPAC Name2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
SMILESCC1(C)OB(c2ccc(C(C#N)N3CCCCC3)cc2)OC1(C)C
InChIInChI=1S/C19H27BN2O2/c1-18(2)19(3,4)24-20(23-18)16-10-8-15(9-11-16)17(14-21)22-12-6-5-7-13-22/h8-11,17H,5-7,12-13H2,1-4H3
InChIKeyDWBAMUNCVWLBSN-UHFFFAOYSA-N
XLogP3.04
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
The IUPAC name of 2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile (CID 71295945) is 2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
The canonical SMILES for 2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile is CC1(C)OB(c2ccc(C(C#N)N3CCCCC3)cc2)OC1(C)C.
What is the InChIKey of 2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
The InChIKey is DWBAMUNCVWLBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O2/c1-18(2)19(3,4)24-20(23-18)16-10-8-15(9-11-16)17(14-21)22-12-6-5-7-13-22/h8-11,17H,5-7,12-13H2,1-4H3.
What are the key properties of 2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile?
2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile has a molecular weight of 326.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile is sourced from PubChem (CID 71295945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).