2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid

C22H34BNO4 — CID 71277120

IUPAC2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESCCc1c(CC2CCN(CC(=O)O)CC2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO4/c1-6-18-17(14-16-10-12-24(13-11-16)15-20(25)26)8-7-9-19(18)23-27-21(2,3)22(4,5)28-23/h7-9,16H,6,10-15H2,1-5H3,(H,25,26)
InChIKeyKBHMNDRXILVJDU-UHFFFAOYSA-N
MW387.33 g/mol
LogP2.89
Rot. Bonds6

About 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid

2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid (PubChem CID 71277120) has the molecular formula C22H34BNO4 and a molecular weight of 387.33 g/mol. Its IUPAC name is 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid
PubChem CID71277120
Molecular FormulaC22H34BNO4
Molecular Weight387.33 g/mol
Exact Mass387.26
IUPAC Name2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid
SMILESCCc1c(CC2CCN(CC(=O)O)CC2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO4/c1-6-18-17(14-16-10-12-24(13-11-16)15-20(25)26)8-7-9-19(18)23-27-21(2,3)22(4,5)28-23/h7-9,16H,6,10-15H2,1-5H3,(H,25,26)
InChIKeyKBHMNDRXILVJDU-UHFFFAOYSA-N
XLogP2.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 52.89
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 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid (CID 71277120) is 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid is CCc1c(CC2CCN(CC(=O)O)CC2)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is KBHMNDRXILVJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO4/c1-6-18-17(14-16-10-12-24(13-11-16)15-20(25)26)8-7-9-19(18)23-27-21(2,3)22(4,5)28-23/h7-9,16H,6,10-15H2,1-5H3,(H,25,26).
What are the key properties of 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 387.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 71277120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).