1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

C20H30BNO2 — CID 164662507

IUPAC1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCC1(C)OB(c2cc(C3CC3)ccc2N2CCCCC2)OC1(C)C
InChIInChI=1S/C20H30BNO2/c1-19(2)20(3,4)24-21(23-19)17-14-16(15-8-9-15)10-11-18(17)22-12-6-5-7-13-22/h10-11,14-15H,5-9,12-13H2,1-4H3
InChIKeyOAHBVHGQNPYRJM-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.85
Rot. Bonds3

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

1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (PubChem CID 164662507) has the molecular formula C20H30BNO2 and a molecular weight of 327.28 g/mol. Its IUPAC name is 1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
PubChem CID164662507
Molecular FormulaC20H30BNO2
Molecular Weight327.28 g/mol
Exact Mass327.24
IUPAC Name1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCC1(C)OB(c2cc(C3CC3)ccc2N2CCCCC2)OC1(C)C
InChIInChI=1S/C20H30BNO2/c1-19(2)20(3,4)24-21(23-19)17-14-16(15-8-9-15)10-11-18(17)22-12-6-5-7-13-22/h10-11,14-15H,5-9,12-13H2,1-4H3
InChIKeyOAHBVHGQNPYRJM-UHFFFAOYSA-N
XLogP3.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclopropyl-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521522
2-[5-cyclopropyl-2-(oxolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645567
1-(2-bromo-4-cyclopropylphenyl)pyrrolidine
CID 164662449
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172543593
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one
CID 177227780
2-[3-chloro-5-cyclopropyl-2-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645151
4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane
CID 90385541

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The IUPAC name of 1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (CID 164662507) is 1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.
What is the SMILES notation for 1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The canonical SMILES for 1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is CC1(C)OB(c2cc(C3CC3)ccc2N2CCCCC2)OC1(C)C.
What is the InChIKey of 1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The InChIKey is OAHBVHGQNPYRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO2/c1-19(2)20(3,4)24-21(23-19)17-14-16(15-8-9-15)10-11-18(17)22-12-6-5-7-13-22/h10-11,14-15H,5-9,12-13H2,1-4H3.
What are the key properties of 1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine has a molecular weight of 327.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is sourced from PubChem (CID 164662507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).