ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate

C15H23NO4 — CID 116637436

IUPACethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCCCCC1CO
InChIInChI=1S/C15H23NO4/c1-2-19-15(18)13-7-9-20-14(13)10-16-8-5-3-4-6-12(16)11-17/h7,9,12,17H,2-6,8,10-11H2,1H3
InChIKeyCFNWUSPFMMCOAX-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.19
Rot. Bonds5

About ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate

ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate (PubChem CID 116637436) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate
PubChem CID116637436
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate
SMILESCCOC(=O)c1ccoc1CN1CCCCCC1CO
InChIInChI=1S/C15H23NO4/c1-2-19-15(18)13-7-9-20-14(13)10-16-8-5-3-4-6-12(16)11-17/h7,9,12,17H,2-6,8,10-11H2,1H3
InChIKeyCFNWUSPFMMCOAX-UHFFFAOYSA-N
XLogP2.19
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
CID 62737323
ethyl 2-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]furan-3-carboxylate
CID 103352925
ethyl 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]furan-3-carboxylate
CID 80506842
ethyl 1-[(3-ethoxycarbonylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 51072756
[(2S)-1-[(3-methylfuran-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 103885811
methyl 2-[(2-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 51075350
ethyl 2-[(3-hydroxypiperidin-1-yl)methyl]furan-3-carboxylate
CID 51072760
ethyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazole-4-carboxylate
CID 116631859
ethyl 2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylate
CID 55167904
methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
CID 51075342
[2-(hydroxymethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 43421327
(1-ethylazepan-2-yl)methanol
CID 2849413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate (CID 116637436) is ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate is CCOC(=O)c1ccoc1CN1CCCCCC1CO.
What is the InChIKey of ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate?
The InChIKey is CFNWUSPFMMCOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-19-15(18)13-7-9-20-14(13)10-16-8-5-3-4-6-12(16)11-17/h7,9,12,17H,2-6,8,10-11H2,1H3.
What are the key properties of ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate?
ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(hydroxymethyl)azepan-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 116637436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).