[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

C20H26N2O3 — CID 98706899

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H26N2O3/c23-19(14-25-20(24)18-13-15-6-7-16(18)12-15)22-10-8-21(9-11-22)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2/t15-,16-,18-/m0/s1
InChIKeyMLORBSNDWLKVBS-BQFCYCMXSA-N
MW342.44 g/mol
LogP2.31
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98706899) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98706899
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C20H26N2O3/c23-19(14-25-20(24)18-13-15-6-7-16(18)12-15)22-10-8-21(9-11-22)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2/t15-,16-,18-/m0/s1
InChIKeyMLORBSNDWLKVBS-BQFCYCMXSA-N
XLogP2.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 51111006
4-[4-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]benzamide
CID 98762392
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
2-bicyclo[2.2.1]heptanyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51261936
1-[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-phenoxyethanone
CID 11896902
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-chlorophenyl)acetate
CID 7837073
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
2-bicyclo[2.2.1]heptanyl-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55636310
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 8012085
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate (CID 98706899) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MLORBSNDWLKVBS-BQFCYCMXSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-19(14-25-20(24)18-13-15-6-7-16(18)12-15)22-10-8-21(9-11-22)17-4-2-1-3-5-17/h1-5,15-16,18H,6-14H2/t15-,16-,18-/m0/s1.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98706899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).