phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

C26H24FNO5 — CID 141009878

IUPACphenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC(c2ccc(F)cc2)C(COc2ccc3cc2OCO3)C1
InChIInChI=1S/C26H24FNO5/c27-20-8-6-18(7-9-20)23-12-13-28(26(29)33-21-4-2-1-3-5-21)15-19(23)16-30-24-11-10-22-14-25(24)32-17-31-22/h1-11,14,19,23H,12-13,15-17H2
InChIKeyOQTRWDOMABEPEC-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.24
Rot. Bonds5

About phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 141009878) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID141009878
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Namephenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC(c2ccc(F)cc2)C(COc2ccc3cc2OCO3)C1
InChIInChI=1S/C26H24FNO5/c27-20-8-6-18(7-9-20)23-12-13-28(26(29)33-21-4-2-1-3-5-21)15-19(23)16-30-24-11-10-22-14-25(24)32-17-31-22/h1-11,14,19,23H,12-13,15-17H2
InChIKeyOQTRWDOMABEPEC-UHFFFAOYSA-N
XLogP5.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate
CID 142038466
2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid
CID 86594072
2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10928399
2-[2-[[(3R,4S)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10884767
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-N,N-dimethylpiperidine-1-carboxamide
CID 7730005
3-[1,3-benzodioxol-5-yloxy(dideuterio)methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 123627733
prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11729008
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(3-phenylpropyl)piperidine
CID 18635538
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-sulfonyl fluoride
CID 171360022
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-ethoxyphenyl)piperidine-1-carboxylate
CID 175678871
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]piperidine-1-carboxylate
CID 135184931

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 141009878) is phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is O=C(Oc1ccccc1)N1CCC(c2ccc(F)cc2)C(COc2ccc3cc2OCO3)C1.
What is the InChIKey of phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is OQTRWDOMABEPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5/c27-20-8-6-18(7-9-20)23-12-13-28(26(29)33-21-4-2-1-3-5-21)15-19(23)16-30-24-11-10-22-14-25(24)32-17-31-22/h1-11,14,19,23H,12-13,15-17H2.
What are the key properties of phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 141009878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).