4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid

C15H23NO3 — CID 78987355

IUPAC4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(CCC(C)C)C1CC1
InChIInChI=1S/C15H23NO3/c1-10(2)6-7-16(13-4-5-13)9-12-8-14(15(17)18)19-11(12)3/h8,10,13H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyQVJLESABRNBKPE-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.30
Rot. Bonds7

About 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 78987355) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID78987355
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(CCC(C)C)C1CC1
InChIInChI=1S/C15H23NO3/c1-10(2)6-7-16(13-4-5-13)9-12-8-14(15(17)18)19-11(12)3/h8,10,13H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyQVJLESABRNBKPE-UHFFFAOYSA-N
XLogP3.30
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 78987355) is 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN(CCC(C)C)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is QVJLESABRNBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)6-7-16(13-4-5-13)9-12-8-14(15(17)18)19-11(12)3/h8,10,13H,4-7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 78987355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).