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

C18H27BN2O3 — CID 147547852

IUPAC(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCC(N)CC3)cc2)OC1(C)C
InChIInChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)14-7-5-13(6-8-14)16(22)21-11-9-15(20)10-12-21/h5-8,15H,9-12,20H2,1-4H3
InChIKeyFQEKZVDSWZJKDU-UHFFFAOYSA-N
MW330.24 g/mol
LogP1.55
Rot. Bonds2

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

(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 147547852) has the molecular formula C18H27BN2O3 and a molecular weight of 330.24 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID147547852
Molecular FormulaC18H27BN2O3
Molecular Weight330.24 g/mol
Exact Mass330.21
IUPAC Name(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCC(N)CC3)cc2)OC1(C)C
InChIInChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)14-7-5-13(6-8-14)16(22)21-11-9-15(20)10-12-21/h5-8,15H,9-12,20H2,1-4H3
InChIKeyFQEKZVDSWZJKDU-UHFFFAOYSA-N
XLogP1.55
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
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 (4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 147547852) is (4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)N3CCC(N)CC3)cc2)OC1(C)C.
What is the InChIKey of (4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is FQEKZVDSWZJKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)14-7-5-13(6-8-14)16(22)21-11-9-15(20)10-12-21/h5-8,15H,9-12,20H2,1-4H3.
What are the key properties of (4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 330.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 147547852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).