ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate

C18H22NO4+ — CID 7378003

IUPACethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2coc3ccccc3c2=O)CC1
InChIInChI=1S/C18H21NO4/c1-2-22-18(21)13-7-9-19(10-8-13)11-14-12-23-16-6-4-3-5-15(16)17(14)20/h3-6,12-13H,2,7-11H2,1H3/p+1
InChIKeyDMMARHMXGLUROF-UHFFFAOYSA-O
MW316.38 g/mol
LogP1.15
Rot. Bonds4

About ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7378003) has the molecular formula C18H22NO4+ and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID7378003
Molecular FormulaC18H22NO4+
Molecular Weight316.38 g/mol
Exact Mass316.15
IUPAC Nameethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2coc3ccccc3c2=O)CC1
InChIInChI=1S/C18H21NO4/c1-2-22-18(21)13-7-9-19(10-8-13)11-14-12-23-16-6-4-3-5-15(16)17(14)20/h3-6,12-13H,2,7-11H2,1H3/p+1
InChIKeyDMMARHMXGLUROF-UHFFFAOYSA-O
XLogP1.15
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]chromen-4-one
CID 7367107
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate
CID 7444296
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7273564
ethyl 4-[2-(1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 110854089
ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773021
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate (CID 7378003) is ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2coc3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is DMMARHMXGLUROF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NO4/c1-2-22-18(21)13-7-9-19(10-8-13)11-14-12-23-16-6-4-3-5-15(16)17(14)20/h3-6,12-13H,2,7-11H2,1H3/p+1.
What are the key properties of ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7378003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).