[(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone

C17H21NO2 — CID 102083542

IUPAC[(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESCC(C)(C)[C@@H]1[C@@H](C(=O)c2cccc[n+]2[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H21NO2/c1-17(2,3)15-12-8-7-11(10-12)14(15)16(19)13-6-4-5-9-18(13)20/h4-9,11-12,14-15H,10H2,1-3H3/t11-,12+,14-,15-/m0/s1
InChIKeyQDIFKMMWHOYTHB-NEBZKDRISA-N
MW271.36 g/mol
LogP2.99
Rot. Bonds2

About [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone

[(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 102083542) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone
PubChem CID102083542
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESCC(C)(C)[C@@H]1[C@@H](C(=O)c2cccc[n+]2[O-])[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C17H21NO2/c1-17(2,3)15-12-8-7-11(10-12)14(15)16(19)13-6-4-5-9-18(13)20/h4-9,11-12,14-15H,10H2,1-3H3/t11-,12+,14-,15-/m0/s1
InChIKeyQDIFKMMWHOYTHB-NEBZKDRISA-N
XLogP2.99
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 11602120
5,6-ditert-butylbicyclo[2.2.1]hept-2-ene
CID 20593329
[(1R,2R,3S,4R)-3-benzoyl-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 98136767
3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 152769128
N-[1-(4-tert-butylphenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60506478
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101128587
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
tert-butyl 3-benzylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139805804
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3569270
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The IUPAC name of [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 102083542) is [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone is CC(C)(C)[C@@H]1[C@@H](C(=O)c2cccc[n+]2[O-])[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is QDIFKMMWHOYTHB-NEBZKDRISA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2,3)15-12-8-7-11(10-12)14(15)16(19)13-6-4-5-9-18(13)20/h4-9,11-12,14-15H,10H2,1-3H3/t11-,12+,14-,15-/m0/s1.
What are the key properties of [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-3-tert-butyl-2-bicyclo[2.2.1]hept-5-enyl]-(1-oxidopyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 102083542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).