[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

C17H26N2O2 — CID 129393526

IUPAC[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C17H26N2O2/c20-17(16-2-1-9-21-16)19-7-5-18(6-8-19)12-15-11-13-3-4-14(15)10-13/h3-4,13-16H,1-2,5-12H2/t13-,14-,15+,16-/m0/s1
InChIKeyPQYNXQXQGUJXAK-JONQDZQNSA-N
MW290.41 g/mol
LogP1.52
Rot. Bonds3

About [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 129393526) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID129393526
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESO=C([C@@H]1CCCO1)N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C17H26N2O2/c20-17(16-2-1-9-21-16)19-7-5-18(6-8-19)12-15-11-13-3-4-14(15)10-13/h3-4,13-16H,1-2,5-12H2/t13-,14-,15+,16-/m0/s1
InChIKeyPQYNXQXQGUJXAK-JONQDZQNSA-N
XLogP1.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxylate
CID 98108430
(2R)-1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 129320824
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113073657
[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 98194660
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 63308795
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidine-4-carboxamide
CID 98109364
2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetonitrile
CID 27280952
[(2R)-oxolan-2-yl]-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]piperazin-1-yl]methanone
CID 98946929
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835
2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 63336105
2-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]ethanol
CID 11871342

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 129393526) is [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is O=C([C@@H]1CCCO1)N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is PQYNXQXQGUJXAK-JONQDZQNSA-N. The full InChI is InChI=1S/C17H26N2O2/c20-17(16-2-1-9-21-16)19-7-5-18(6-8-19)12-15-11-13-3-4-14(15)10-13/h3-4,13-16H,1-2,5-12H2/t13-,14-,15+,16-/m0/s1.
What are the key properties of [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 129393526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).