5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid

C13H19NO4 — CID 82739295

IUPAC5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(C)C1CCOC1C
InChIInChI=1S/C13H19NO4/c1-8-10(6-12(18-8)13(15)16)7-14(3)11-4-5-17-9(11)2/h6,9,11H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyBERRMSSLYIBPIF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.90
Rot. Bonds4

About 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid

5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid (PubChem CID 82739295) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid
PubChem CID82739295
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(C)C1CCOC1C
InChIInChI=1S/C13H19NO4/c1-8-10(6-12(18-8)13(15)16)7-14(3)11-4-5-17-9(11)2/h6,9,11H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyBERRMSSLYIBPIF-UHFFFAOYSA-N
XLogP1.90
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82754922
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
5-methyl-4-[(2-methyloxolan-3-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 107746094
N-[[5-[(cyclopropylamino)methyl]-2-methylfuran-3-yl]methyl]-N,2-dimethyloxolan-3-amine
CID 82754162
5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 82739390
N-[(2-amino-5-methylphenyl)methyl]-N,2-dimethyloxolan-3-amine
CID 82739350
methyl 2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoate
CID 82968974
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919
5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 62274485
[4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]boronic acid
CID 82748282
4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 55054343
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 78987355

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid (CID 82739295) is 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN(C)C1CCOC1C.
What is the InChIKey of 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is BERRMSSLYIBPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-10(6-12(18-8)13(15)16)7-14(3)11-4-5-17-9(11)2/h6,9,11H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid?
5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 82739295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).