3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C18H21FN2O4 — CID 2887346

IUPAC3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O4/c19-11-1-3-12(4-2-11)20-7-9-21(10-8-20)17(22)15-13-5-6-14(25-13)16(15)18(23)24/h1-4,13-16H,5-10H2,(H,23,24)
InChIKeyGYSZDHKATPXQEB-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.35
Rot. Bonds3

About 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2887346) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2887346
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H21FN2O4/c19-11-1-3-12(4-2-11)20-7-9-21(10-8-20)17(22)15-13-5-6-14(25-13)16(15)18(23)24/h1-4,13-16H,5-10H2,(H,23,24)
InChIKeyGYSZDHKATPXQEB-UHFFFAOYSA-N
XLogP1.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-Fluoro-2-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470252
3-[(3,4-Difluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6468742
3-{[(4-Fluorophenyl)amino]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887306
(1R,4S)-3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 118722808
3-[(4-Ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6464718
(1R,4S)-2-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52943075
(1S,4R)-3-[(4-morpholin-4-ylphenyl)carbamoylcarbamoylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44431075
(1R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44435920
(1R,4S)-3-[(4-morpholin-4-ylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44435943
(1R,4S)-2-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52943233
(1R,4S)-3-[(2-ethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 44435927
(1S,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51400166

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 2887346) is 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GYSZDHKATPXQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4/c19-11-1-3-12(4-2-11)20-7-9-21(10-8-20)17(22)15-13-5-6-14(25-13)16(15)18(23)24/h1-4,13-16H,5-10H2,(H,23,24).
What are the key properties of 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 348.37 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2887346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).