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

C18H26NO2+ — CID 56985757

IUPACpropyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCCOC(=O)[C@@H]1C[N@@+]2(C(C)c3ccccc3)CC[C@H]1C2
InChIInChI=1S/C18H26NO2/c1-3-11-21-18(20)17-13-19(10-9-16(17)12-19)14(2)15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3/q+1/t14?,16-,17+,19+/m0/s1
InChIKeyUMXLQGQTKFABST-TVFOMDLUSA-N
MW288.41 g/mol
LogP3.17
Rot. Bonds5

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

propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 56985757) has the molecular formula C18H26NO2+ and a molecular weight of 288.41 g/mol. Its IUPAC name is propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namepropyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID56985757
Molecular FormulaC18H26NO2+
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Namepropyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
SMILESCCCOC(=O)[C@@H]1C[N@@+]2(C(C)c3ccccc3)CC[C@H]1C2
InChIInChI=1S/C18H26NO2/c1-3-11-21-18(20)17-13-19(10-9-16(17)12-19)14(2)15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3/q+1/t14?,16-,17+,19+/m0/s1
InChIKeyUMXLQGQTKFABST-TVFOMDLUSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Related Compounds

ethyl (1S,3R,4S)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate
CID 22843484
propyl (2R)-2-phenylpropanoate
CID 14926551
propyl 2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoate
CID 111461861
propyl 1-methyl-4-phenylpiperidin-1-ium-3-carboxylate bromide
CID 78169080
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate
CID 854102
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
propyl N-methyl-N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 91747711
propyl (2S)-2-phenyl-2-piperidin-1-ylacetate
CID 97355368
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
ethyl 2-phenyl-2-(4-propan-2-ylpiperidin-1-yl)acetate
CID 106677310
dipropyl 2-(3-methyl-1-phenylbutyl)propanedioate
CID 118088376
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate (CID 56985757) is propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate is CCCOC(=O)[C@@H]1C[N@@+]2(C(C)c3ccccc3)CC[C@H]1C2.
What is the InChIKey of propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is UMXLQGQTKFABST-TVFOMDLUSA-N. The full InChI is InChI=1S/C18H26NO2/c1-3-11-21-18(20)17-13-19(10-9-16(17)12-19)14(2)15-7-5-4-6-8-15/h4-8,14,16-17H,3,9-13H2,1-2H3/q+1/t14?,16-,17+,19+/m0/s1.
What are the key properties of propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate?
propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 288.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1R,3S,4R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 56985757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).