5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid

C12H17NO4 — CID 63706715

IUPAC5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid
SMILESCN(CC1CCOCC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO4/c1-13(8-9-4-6-16-7-5-9)11-3-2-10(17-11)12(14)15/h2-3,9H,4-8H2,1H3,(H,14,15)
InChIKeyAGPKVMZUHCHRRH-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.84
Rot. Bonds4

About 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid

5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid (PubChem CID 63706715) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid
PubChem CID63706715
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid
SMILESCN(CC1CCOCC1)c1ccc(C(=O)O)o1
InChIInChI=1S/C12H17NO4/c1-13(8-9-4-6-16-7-5-9)11-3-2-10(17-11)12(14)15/h2-3,9H,4-8H2,1H3,(H,14,15)
InChIKeyAGPKVMZUHCHRRH-UHFFFAOYSA-N
XLogP1.84
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[methyl-(5-methylfuran-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115221914
3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107112201
5-[[[ethyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]furan-2-carboxylic acid
CID 121499054
5-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 55227035
5-[3-(dimethylamino)propyl-methylamino]furan-2-carboxylic acid
CID 63700572
2-[4-[[methyl(oxan-4-ylmethyl)amino]methyl]phenyl]propanoic acid
CID 105346036
5-[1-[bis(cyclopropylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090935
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
N-methyl-N-(oxan-4-ylmethyl)-2-phenylacetamide
CID 110752415
5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid
CID 79084182
1-[2-[methyl(oxan-4-ylmethyl)amino]phenyl]ethanone
CID 63711871
N-methyl-N-(oxan-4-ylmethyl)-2,2-diphenylacetamide
CID 110752410

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid?
The IUPAC name of 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid (CID 63706715) is 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid?
The canonical SMILES for 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid is CN(CC1CCOCC1)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid?
The InChIKey is AGPKVMZUHCHRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-13(8-9-4-6-16-7-5-9)11-3-2-10(17-11)12(14)15/h2-3,9H,4-8H2,1H3,(H,14,15).
What are the key properties of 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid?
5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(oxan-4-ylmethyl)amino]furan-2-carboxylic acid is sourced from PubChem (CID 63706715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).