ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate

C25H26NO2+ — CID 7444296

IUPACethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1
InChIInChI=1S/C25H25NO2/c1-2-28-25(27)20-12-14-26(15-13-20)16-21-9-8-19-7-6-17-4-3-5-18-10-11-22(21)24(19)23(17)18/h3-11,20H,2,12-16H2,1H3/p+1
InChIKeyQOMNWBXNURRXDA-UHFFFAOYSA-O
MW372.49 g/mol
LogP3.94
Rot. Bonds4

About ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate

ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate (PubChem CID 7444296) has the molecular formula C25H26NO2+ and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate
PubChem CID7444296
Molecular FormulaC25H26NO2+
Molecular Weight372.49 g/mol
Exact Mass372.20
IUPAC Nameethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1
InChIInChI=1S/C25H25NO2/c1-2-28-25(27)20-12-14-26(15-13-20)16-21-9-8-19-7-6-17-4-3-5-18-10-11-22(21)24(19)23(17)18/h3-11,20H,2,12-16H2,1H3/p+1
InChIKeyQOMNWBXNURRXDA-UHFFFAOYSA-O
XLogP3.94
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7378003
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 8718903
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
pyren-1-ylmethyl propanoate
CID 101198857
ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
CID 8772859
1-ethylpyrene;methane
CID 142201759
ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773021
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639
ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7126445

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate (CID 7444296) is ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1.
What is the InChIKey of ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate?
The InChIKey is QOMNWBXNURRXDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25NO2/c1-2-28-25(27)20-12-14-26(15-13-20)16-21-9-8-19-7-6-17-4-3-5-18-10-11-22(21)24(19)23(17)18/h3-11,20H,2,12-16H2,1H3/p+1.
What are the key properties of ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate?
ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7444296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).