5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid

C15H23NO3 — CID 65281605

IUPAC5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2CCCC(C)(C)CC2)oc1C(=O)O
InChIInChI=1S/C15H23NO3/c1-11-9-12(19-13(11)14(17)18)10-16-7-4-5-15(2,3)6-8-16/h9H,4-8,10H2,1-3H3,(H,17,18)
InChIKeyMKIFYJYQCBRXJI-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.30
Rot. Bonds3

About 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid

5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 65281605) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID65281605
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2CCCC(C)(C)CC2)oc1C(=O)O
InChIInChI=1S/C15H23NO3/c1-11-9-12(19-13(11)14(17)18)10-16-7-4-5-15(2,3)6-8-16/h9H,4-8,10H2,1-3H3,(H,17,18)
InChIKeyMKIFYJYQCBRXJI-UHFFFAOYSA-N
XLogP3.30
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 107223516
3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43621030
[5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-yl]methanamine
CID 65286758
5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621112
5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 106836377
3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid
CID 62968587
5-[(3-cyclobutyloxypiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 138004391
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 104967824
3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
CID 63002732
5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-3-methylfuran-2-carbohydrazide
CID 63572468
5-[(2-ethylmorpholin-4-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621103
5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 112748717

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid (CID 65281605) is 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CN2CCCC(C)(C)CC2)oc1C(=O)O.
What is the InChIKey of 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is MKIFYJYQCBRXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-9-12(19-13(11)14(17)18)10-16-7-4-5-15(2,3)6-8-16/h9H,4-8,10H2,1-3H3,(H,17,18).
What are the key properties of 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 65281605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).