ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate

C18H23NO4 — CID 49230182

IUPACethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCC(CO)CC2)oc2ccccc12
InChIInChI=1S/C18H23NO4/c1-2-22-18(21)17-14-5-3-4-6-15(14)23-16(17)11-19-9-7-13(12-20)8-10-19/h3-6,13,20H,2,7-12H2,1H3
InChIKeyJLSXRLQHESGRBE-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.81
Rot. Bonds5

About ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate

ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate (PubChem CID 49230182) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
PubChem CID49230182
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nameethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCC(CO)CC2)oc2ccccc12
InChIInChI=1S/C18H23NO4/c1-2-22-18(21)17-14-5-3-4-6-15(14)23-16(17)11-19-9-7-13(12-20)8-10-19/h3-6,13,20H,2,7-12H2,1H3
InChIKeyJLSXRLQHESGRBE-UHFFFAOYSA-N
XLogP2.81
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3-acetamidopiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 51100491
ethyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 49229636
ethyl 2-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
CID 100903672
ethyl 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-1-benzofuran-3-carboxylate
CID 95052340
ethyl 2-[[(2S,3aS,7aS)-2-carbamoyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 100856227
2-[(4-hydroxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273423
2-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 103540522
ethyl 2-but-3-enyl-1-benzofuran-3-carboxylate
CID 16742342
2-[(3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 63573029
2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 102959581
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl 5-methoxy-2-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate chloride
CID 53313482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate (CID 49230182) is ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CN2CCC(CO)CC2)oc2ccccc12.
What is the InChIKey of ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate?
The InChIKey is JLSXRLQHESGRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-22-18(21)17-14-5-3-4-6-15(14)23-16(17)11-19-9-7-13(12-20)8-10-19/h3-6,13,20H,2,7-12H2,1H3.
What are the key properties of ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate?
ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 49230182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).