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

C22H28N2O3 — CID 27520110

IUPAC(1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(CCc3ccccc3)CC2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C22H28N2O3/c25-21(19-17-6-8-18(9-7-17)20(19)22(26)27)24-14-12-23(13-15-24)11-10-16-4-2-1-3-5-16/h1-6,8,17-20H,7,9-15H2,(H,26,27)/t17-,18+,19+,20+/m1/s1
InChIKeyDNEIWPBFXZVYKF-FYQPLNBISA-N
MW368.48 g/mol
LogP2.29
Rot. Bonds5

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

(1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 27520110) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID27520110
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)N2CCN(CCc3ccccc3)CC2)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C22H28N2O3/c25-21(19-17-6-8-18(9-7-17)20(19)22(26)27)24-14-12-23(13-15-24)11-10-16-4-2-1-3-5-16/h1-6,8,17-20H,7,9-15H2,(H,26,27)/t17-,18+,19+,20+/m1/s1
InChIKeyDNEIWPBFXZVYKF-FYQPLNBISA-N
XLogP2.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041
(1S,2R,3R,4R)-3-(4-benzylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 756892
3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 6469252
[4-(2-phenylethyl)piperazin-1-yl]-(1-phenylpyrrolidin-2-yl)methanone
CID 15158262
3-(4-propylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43346063
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 129375300
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
(1R,2S,3R,4S)-3-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922591
(3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 95986453
(1R,2S,3S,4R)-3-[4-(4-acetylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98299268
(4R)-1-methyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94092841
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone;hydrochloride
CID 120631837

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 27520110) is (1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)N2CCN(CCc3ccccc3)CC2)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is DNEIWPBFXZVYKF-FYQPLNBISA-N. The full InChI is InChI=1S/C22H28N2O3/c25-21(19-17-6-8-18(9-7-17)20(19)22(26)27)24-14-12-23(13-15-24)11-10-16-4-2-1-3-5-16/h1-6,8,17-20H,7,9-15H2,(H,26,27)/t17-,18+,19+,20+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 368.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 27520110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).