3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid

C14H21NO3 — CID 78974109

IUPAC3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)CCN(Cc1ccoc1C(=O)O)C1CC1
InChIInChI=1S/C14H21NO3/c1-10(2)5-7-15(12-3-4-12)9-11-6-8-18-13(11)14(16)17/h6,8,10,12H,3-5,7,9H2,1-2H3,(H,16,17)
InChIKeyNQQWIJKFTHAWKP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.99
Rot. Bonds7

About 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid

3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 78974109) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid
PubChem CID78974109
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)CCN(Cc1ccoc1C(=O)O)C1CC1
InChIInChI=1S/C14H21NO3/c1-10(2)5-7-15(12-3-4-12)9-11-6-8-18-13(11)14(16)17/h6,8,10,12H,3-5,7,9H2,1-2H3,(H,16,17)
InChIKeyNQQWIJKFTHAWKP-UHFFFAOYSA-N
XLogP2.99
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 61437232
3-[[(2-amino-2-oxoethyl)-cyclopentylamino]methyl]furan-2-carboxylic acid
CID 54988944
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 78987355
3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]furan-2-carbohydrazide
CID 63578786
2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid
CID 55004984
N-cyclopropyl-N-(3-methylbutyl)furan-2-carboxamide
CID 60732998
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile
CID 78974112
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111
1-(3-bromothiophen-2-yl)-2-[cyclopropyl(3-methylbutyl)amino]ethanone
CID 78974133
3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline
CID 78973865

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid (CID 78974109) is 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid is CC(C)CCN(Cc1ccoc1C(=O)O)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is NQQWIJKFTHAWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)5-7-15(12-3-4-12)9-11-6-8-18-13(11)14(16)17/h6,8,10,12H,3-5,7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid?
3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 78974109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).