4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid

C18H24BFN2O5 — CID 174049415

IUPAC4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid
SMILESCC1(C)OB(c2ccc(CN3CCN(C(=O)O)CC3=O)c(F)c2)OC1(C)C
InChIInChI=1S/C18H24BFN2O5/c1-17(2)18(3,4)27-19(26-17)13-6-5-12(14(20)9-13)10-21-7-8-22(16(24)25)11-15(21)23/h5-6,9H,7-8,10-11H2,1-4H3,(H,24,25)
InChIKeyIJNFBFCJIIQHDB-UHFFFAOYSA-N
MW378.21 g/mol
LogP1.45
Rot. Bonds3

About 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid

4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid (PubChem CID 174049415) has the molecular formula C18H24BFN2O5 and a molecular weight of 378.21 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid
PubChem CID174049415
Molecular FormulaC18H24BFN2O5
Molecular Weight378.21 g/mol
Exact Mass378.18
IUPAC Name4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid
SMILESCC1(C)OB(c2ccc(CN3CCN(C(=O)O)CC3=O)c(F)c2)OC1(C)C
InChIInChI=1S/C18H24BFN2O5/c1-17(2)18(3,4)27-19(26-17)13-6-5-12(14(20)9-13)10-21-7-8-22(16(24)25)11-15(21)23/h5-6,9H,7-8,10-11H2,1-4H3,(H,24,25)
InChIKeyIJNFBFCJIIQHDB-UHFFFAOYSA-N
XLogP1.45
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 51.45
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-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid (CID 174049415) is 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid is CC1(C)OB(c2ccc(CN3CCN(C(=O)O)CC3=O)c(F)c2)OC1(C)C.
What is the InChIKey of 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid?
The InChIKey is IJNFBFCJIIQHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BFN2O5/c1-17(2)18(3,4)27-19(26-17)13-6-5-12(14(20)9-13)10-21-7-8-22(16(24)25)11-15(21)23/h5-6,9H,7-8,10-11H2,1-4H3,(H,24,25).
What are the key properties of 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid?
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid has a molecular weight of 378.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 174049415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).