1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

C20H27FN2O4 — CID 90483737

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1ccccc1CN1CCN(C2CC3CCC2C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25FN2.C2H2O4/c19-17-4-2-1-3-16(17)13-20-7-9-21(10-8-20)18-12-14-5-6-15(18)11-14;3-1(4)2(5)6/h1-4,14-15,18H,5-13H2;(H,3,4)(H,5,6)
InChIKeyXVXUCFQRCLPZGF-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.29
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid

1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid (PubChem CID 90483737) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
PubChem CID90483737
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1ccccc1CN1CCN(C2CC3CCC2C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25FN2.C2H2O4/c19-17-4-2-1-3-16(17)13-20-7-9-21(10-8-20)18-12-14-5-6-15(18)11-14;3-1(4)2(5)6/h1-4,14-15,18H,5-13H2;(H,3,4)(H,5,6)
InChIKeyXVXUCFQRCLPZGF-UHFFFAOYSA-N
XLogP2.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(2-bicyclo[2.2.1]heptanyl)piperazine;oxalic acid
CID 17385176
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-bromophenyl)methyl]piperazine
CID 98125128
1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366690
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2902564
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 98134363
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 6542710
1-[(2-fluorophenyl)methyl]-4-(2-methylcyclohexyl)piperazine
CID 3501087
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(4-chlorophenyl)methyl]piperazine
CID 50935549
1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
CID 11896886
2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-1-phenylethanol
CID 111701832

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid (CID 90483737) is 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid is Fc1ccccc1CN1CCN(C2CC3CCC2C3)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is XVXUCFQRCLPZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2.C2H2O4/c19-17-4-2-1-3-16(17)13-20-7-9-21(10-8-20)18-12-14-5-6-15(18)11-14;3-1(4)2(5)6/h1-4,14-15,18H,5-13H2;(H,3,4)(H,5,6).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid?
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 378.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 90483737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).