4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate

C13H19NO3 — CID 42182061

IUPAC4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
SMILESCc1oc(C(=O)[O-])cc1C[NH+]1CCCCCC1
InChIInChI=1S/C13H19NO3/c1-10-11(8-12(17-10)13(15)16)9-14-6-4-2-3-5-7-14/h8H,2-7,9H2,1H3,(H,15,16)
InChIKeyOSNHFFWMOWQUIO-UHFFFAOYSA-N
MW237.30 g/mol
LogP-0.09
Rot. Bonds3

About 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate

4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate (PubChem CID 42182061) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
PubChem CID42182061
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate
SMILESCc1oc(C(=O)[O-])cc1C[NH+]1CCCCCC1
InChIInChI=1S/C13H19NO3/c1-10-11(8-12(17-10)13(15)16)9-14-6-4-2-3-5-7-14/h8H,2-7,9H2,1H3,(H,15,16)
InChIKeyOSNHFFWMOWQUIO-UHFFFAOYSA-N
XLogP-0.09
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42185100
5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
CID 42229520
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42234290
4-(morpholin-4-ium-4-ylmethyl)-5-propylfuran-2-carboxylate
CID 6955817
5-[[4-[(5-carboxylatofuran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
CID 3915419
8-(azepan-1-ium-1-ylmethyl)-4H-1,3-benzodioxine-6-carboxylate
CID 42035223
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
5-methyl-4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]furan-2-carboxylate
CID 7078069
2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 39160357
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 39119884
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
CID 6940243

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate?
The IUPAC name of 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate (CID 42182061) is 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate.
What is the SMILES notation for 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate?
The canonical SMILES for 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate is Cc1oc(C(=O)[O-])cc1C[NH+]1CCCCCC1.
What is the InChIKey of 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate?
The InChIKey is OSNHFFWMOWQUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-11(8-12(17-10)13(15)16)9-14-6-4-2-3-5-7-14/h8H,2-7,9H2,1H3,(H,15,16).
What are the key properties of 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate?
4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate has a molecular weight of 237.30 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ium-1-ylmethyl)-5-methylfuran-2-carboxylate is sourced from PubChem (CID 42182061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).