5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid

C13H19NO4 — CID 103238599

IUPAC5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)C1CCCO1
InChIInChI=1S/C13H19NO4/c1-8(11-4-3-5-17-11)14-7-10-6-12(13(15)16)18-9(10)2/h6,8,11,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyUYZWDWQZCCKAHC-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.94
Rot. Bonds5

About 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid

5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid (PubChem CID 103238599) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
PubChem CID103238599
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)C1CCCO1
InChIInChI=1S/C13H19NO4/c1-8(11-4-3-5-17-11)14-7-10-6-12(13(15)16)18-9(10)2/h6,8,11,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeyUYZWDWQZCCKAHC-UHFFFAOYSA-N
XLogP1.94
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 106816198
methyl 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]thiophene-2-carboxylate
CID 86789626
N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208430
5-methyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 103261996
N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43111659
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095
N-[(3,4-dichlorophenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208415
N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208412
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260846
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106350966

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid (CID 103238599) is 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC(C)C1CCCO1.
What is the InChIKey of 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
The InChIKey is UYZWDWQZCCKAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(11-4-3-5-17-11)14-7-10-6-12(13(15)16)18-9(10)2/h6,8,11,14H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[1-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103238599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).