tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate

C24H32NO3+ — CID 163550329

IUPACtert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)C1CCC(Oc2ccc[n+](Cc3ccccc3)c2)C1
InChIInChI=1S/C24H32NO3/c1-18(23(26)28-24(2,3)4)20-12-13-21(15-20)27-22-11-8-14-25(17-22)16-19-9-6-5-7-10-19/h5-11,14,17-18,20-21H,12-13,15-16H2,1-4H3/q+1
InChIKeyFINIIDWGUXJMIR-UHFFFAOYSA-N
MW382.52 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate

tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate (PubChem CID 163550329) has the molecular formula C24H32NO3+ and a molecular weight of 382.52 g/mol. Its IUPAC name is tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate
PubChem CID163550329
Molecular FormulaC24H32NO3+
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Nametert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)C1CCC(Oc2ccc[n+](Cc3ccccc3)c2)C1
InChIInChI=1S/C24H32NO3/c1-18(23(26)28-24(2,3)4)20-12-13-21(15-20)27-22-11-8-14-25(17-22)16-19-9-6-5-7-10-19/h5-11,14,17-18,20-21H,12-13,15-16H2,1-4H3/q+1
InChIKeyFINIIDWGUXJMIR-UHFFFAOYSA-N
XLogP4.55
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-4-(1-benzylpyridin-1-ium-4-yl)oxy-2-methylpiperidine-1-carboxylate
CID 178161354
(1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 11481
1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
CID 139755556
tert-butyl 2-(3-cyclopropyloxyphenyl)propanoate
CID 114522678
tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
CID 67517849
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl N-[(3-phenoxy-5-propan-2-ylcyclohexanecarbonyl)amino]carbamate
CID 90889208
tert-butyl 2-(3-aminocyclohexyl)propanoate
CID 163419841
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate
CID 174531024
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate?
The IUPAC name of tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate (CID 163550329) is tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate.
What is the SMILES notation for tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate?
The canonical SMILES for tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate is CC(C(=O)OC(C)(C)C)C1CCC(Oc2ccc[n+](Cc3ccccc3)c2)C1.
What is the InChIKey of tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate?
The InChIKey is FINIIDWGUXJMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32NO3/c1-18(23(26)28-24(2,3)4)20-12-13-21(15-20)27-22-11-8-14-25(17-22)16-19-9-6-5-7-10-19/h5-11,14,17-18,20-21H,12-13,15-16H2,1-4H3/q+1.
What are the key properties of tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate?
tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate has a molecular weight of 382.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(1-benzylpyridin-1-ium-3-yl)oxycyclopentyl]propanoate is sourced from PubChem (CID 163550329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).