ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate

C19H25NO4 — CID 686798

IUPACethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC[C@@H]2C)oc2ccc(OC)cc12
InChIInChI=1S/C19H25NO4/c1-4-23-19(21)18-15-11-14(22-3)8-9-16(15)24-17(18)12-20-10-6-5-7-13(20)2/h8-9,11,13H,4-7,10,12H2,1-3H3/t13-/m0/s1
InChIKeyIXEWQDWLSGEPBF-ZDUSSCGKSA-N
MW331.41 g/mol
LogP3.99
Rot. Bonds5

About ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate

ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate (PubChem CID 686798) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
PubChem CID686798
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC[C@@H]2C)oc2ccc(OC)cc12
InChIInChI=1S/C19H25NO4/c1-4-23-19(21)18-15-11-14(22-3)8-9-16(15)24-17(18)12-20-10-6-5-7-13(20)2/h8-9,11,13H,4-7,10,12H2,1-3H3/t13-/m0/s1
InChIKeyIXEWQDWLSGEPBF-ZDUSSCGKSA-N
XLogP3.99
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methoxy-2-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate chloride
CID 53313482
ethyl 5-methoxy-2-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxylate;hydrochloride
CID 90484357
ethyl 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate;hydrochloride
CID 2917341
2-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 63570845
ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide
CID 131882913
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 8502431
(5-methoxy-3-methyl-1-benzofuran-2-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 8502430
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-[[(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 (4R)-4-(3-methoxyphenyl)-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457177
ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
CID 2891801
4-methoxy-2-[(2-methylazepan-1-yl)methyl]phenol
CID 82980507

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate (CID 686798) is ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CN2CCCC[C@@H]2C)oc2ccc(OC)cc12.
What is the InChIKey of ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate?
The InChIKey is IXEWQDWLSGEPBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-23-19(21)18-15-11-14(22-3)8-9-16(15)24-17(18)12-20-10-6-5-7-13(20)2/h8-9,11,13H,4-7,10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate?
ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 686798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).