ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate

C17H24NO2+ — CID 22843484

IUPACethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[N@+]2(C(C)c3ccccc3)CC[C@@H]1C2
InChIInChI=1S/C17H24NO2/c1-3-20-17(19)16-12-18(10-9-15(16)11-18)13(2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/q+1/t13?,15-,16+,18+/m1/s1
InChIKeyMVCAZGDRMUMASB-FISDYWJASA-N
MW274.38 g/mol
LogP2.78
Rot. Bonds4

About ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate

ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 22843484) has the molecular formula C17H24NO2+ and a molecular weight of 274.38 g/mol. Its IUPAC name is ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID22843484
Molecular FormulaC17H24NO2+
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Nameethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[N@+]2(C(C)c3ccccc3)CC[C@@H]1C2
InChIInChI=1S/C17H24NO2/c1-3-20-17(19)16-12-18(10-9-15(16)11-18)13(2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/q+1/t13?,15-,16+,18+/m1/s1
InChIKeyMVCAZGDRMUMASB-FISDYWJASA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
CID 56985757
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
ethyl (3S,4S)-1-methyl-1-azoniabicyclo[2.2.1]heptane-3-carboxylate bromide
CID 10858329
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624703
ethyl (3R,4R)-3-[[(1S)-1-phenylethyl]amino]oxane-4-carboxylate
CID 86708998
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
ethyl 2-[[cyclopropyl(phenyl)methyl]amino]cyclohexane-1-carboxylate
CID 57012477
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639
(3R,4S)-3-ethoxycarbonyl-4-(1-phenylethylamino)piperidine-1-carboxylic acid
CID 170313768
cis-(1S,2S)-2-ethyl-N-[(1S)-1-phenylethyl]cyclohexan-1-amine;trans-ethyl (1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclohexane-1-carboxylate
CID 159534838

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate (CID 22843484) is ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate is CCOC(=O)[C@H]1C[N@+]2(C(C)c3ccccc3)CC[C@@H]1C2.
What is the InChIKey of ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is MVCAZGDRMUMASB-FISDYWJASA-N. The full InChI is InChI=1S/C17H24NO2/c1-3-20-17(19)16-12-18(10-9-15(16)11-18)13(2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/q+1/t13?,15-,16+,18+/m1/s1.
What are the key properties of ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate?
ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 274.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 22843484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).