(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C22H26N2O4 — CID 98299268

IUPAC(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)CC2)cc1
InChIInChI=1S/C22H26N2O4/c1-14(25)15-6-8-18(9-7-15)23-10-12-24(13-11-23)21(26)19-16-2-4-17(5-3-16)20(19)22(27)28/h2,4,6-9,16-17,19-20H,3,5,10-13H2,1H3,(H,27,28)/t16-,17-,19-,20-/m0/s1
InChIKeyXZTIKHSQHSFZRB-ZULIPRJHSA-N
MW382.46 g/mol
LogP2.45
Rot. Bonds4

About (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98299268) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98299268
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)CC2)cc1
InChIInChI=1S/C22H26N2O4/c1-14(25)15-6-8-18(9-7-15)23-10-12-24(13-11-23)21(26)19-16-2-4-17(5-3-16)20(19)22(27)28/h2,4,6-9,16-17,19-20H,3,5,10-13H2,1H3,(H,27,28)/t16-,17-,19-,20-/m0/s1
InChIKeyXZTIKHSQHSFZRB-ZULIPRJHSA-N
XLogP2.45
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
(1R,2R,3S,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100706183
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 129375300
(1R,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98301617
1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 143437550
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
(2S)-2-[4-(4-acetylphenyl)piperazine-1-carbonyl]pyrrolidine-1-carboxamide
CID 74233374
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557508
(1S,2S,3S,4S)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306855
1-[4-[4-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 95777136
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98299268) is (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)CC2)cc1.
What is the InChIKey of (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is XZTIKHSQHSFZRB-ZULIPRJHSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(25)15-6-8-18(9-7-15)23-10-12-24(13-11-23)21(26)19-16-2-4-17(5-3-16)20(19)22(27)28/h2,4,6-9,16-17,19-20H,3,5,10-13H2,1H3,(H,27,28)/t16-,17-,19-,20-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98299268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).