5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid

C13H19NO3 — CID 43477377

IUPAC5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCCCCC2)cc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-10-12(13(15)16)8-11(17-10)9-14-6-4-2-3-5-7-14/h8H,2-7,9H2,1H3,(H,15,16)
InChIKeySLPCVQBAHWKUIH-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.66
Rot. Bonds3

About 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid

5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid (PubChem CID 43477377) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
PubChem CID43477377
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCCCCC2)cc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-10-12(13(15)16)8-11(17-10)9-14-6-4-2-3-5-7-14/h8H,2-7,9H2,1H3,(H,15,16)
InChIKeySLPCVQBAHWKUIH-UHFFFAOYSA-N
XLogP2.66
TPSA53.68 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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 43586208
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 62889473
5-[(4-ethoxypiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 61218614
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 43477336
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 103356685
2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477289
5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 54907820
5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 62124826
5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 112626173
5-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 22108050
2-methyl-5-[(2-oxoimidazolidin-1-yl)methyl]furan-3-carboxylic acid
CID 61023796
5-(1,4-diazepan-1-ylmethyl)-2-methylfuran-3-carbohydrazide
CID 63577670

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid (CID 43477377) is 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid is Cc1oc(CN2CCCCCC2)cc1C(=O)O.
What is the InChIKey of 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid?
The InChIKey is SLPCVQBAHWKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-12(13(15)16)8-11(17-10)9-14-6-4-2-3-5-7-14/h8H,2-7,9H2,1H3,(H,15,16).
What are the key properties of 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid?
5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 43477377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).