2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid

C19H26BF2NO4 — CID 140821318

IUPAC2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid
SMILESCC1(C)OB(c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)OC1(C)C
InChIInChI=1S/C19H26BF2NO4/c1-18(2)19(3,4)27-20(26-18)13-10-14(21)17(15(22)11-13)23-7-5-12(6-8-23)9-16(24)25/h10-12H,5-9H2,1-4H3,(H,24,25)
InChIKeyZUMPBXVXSQQDCT-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.96
Rot. Bonds4

About 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid

2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 140821318) has the molecular formula C19H26BF2NO4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid
PubChem CID140821318
Molecular FormulaC19H26BF2NO4
Molecular Weight381.23 g/mol
Exact Mass381.19
IUPAC Name2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid
SMILESCC1(C)OB(c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)OC1(C)C
InChIInChI=1S/C19H26BF2NO4/c1-18(2)19(3,4)27-20(26-18)13-10-14(21)17(15(22)11-13)23-7-5-12(6-8-23)9-16(24)25/h10-12H,5-9H2,1-4H3,(H,24,25)
InChIKeyZUMPBXVXSQQDCT-UHFFFAOYSA-N
XLogP2.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate
CID 140821319
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
CID 63076686
2-chloro-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 131743502
2-[1-[2,6-difluoro-4-(6-methoxypyrazin-2-yl)phenyl]piperidin-4-yl]acetic acid
CID 121447400
1-[4-[2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
CID 76668802
1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine
CID 140776998
2-[1-[4-(6-cyclopentylpyrazin-2-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447514
2-[1-[4-(6-cyclobutyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447437
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetic acid
CID 68726848
2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
CID 121447123
[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731091
3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 175399829

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid (CID 140821318) is 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid is CC1(C)OB(c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)OC1(C)C.
What is the InChIKey of 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is ZUMPBXVXSQQDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BF2NO4/c1-18(2)19(3,4)27-20(26-18)13-10-14(21)17(15(22)11-13)23-7-5-12(6-8-23)9-16(24)25/h10-12H,5-9H2,1-4H3,(H,24,25).
What are the key properties of 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid?
2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 381.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 140821318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).