3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid

C13H19NO4 — CID 115248557

IUPAC3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid
SMILESCc1ccc(CCN(C)CC2(C(=O)O)COC2)o1
InChIInChI=1S/C13H19NO4/c1-10-3-4-11(18-10)5-6-14(2)7-13(12(15)16)8-17-9-13/h3-4H,5-9H2,1-2H3,(H,15,16)
InChIKeyMFKAUXMKJGGIJF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.16
Rot. Bonds6

About 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid

3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid (PubChem CID 115248557) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid
PubChem CID115248557
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid
SMILESCc1ccc(CCN(C)CC2(C(=O)O)COC2)o1
InChIInChI=1S/C13H19NO4/c1-10-3-4-11(18-10)5-6-14(2)7-13(12(15)16)8-17-9-13/h3-4H,5-9H2,1-2H3,(H,15,16)
InChIKeyMFKAUXMKJGGIJF-UHFFFAOYSA-N
XLogP1.16
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]oxetane-3-carboxylic acid
CID 115248543
(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
CID 115237377
3-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxetane-3-carboxylic acid
CID 115185022
2-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]butanedioic acid
CID 115144679
N-(2-chloroethyl)-N-methyl-2-(5-methylfuran-2-yl)ethanamine
CID 115215237
1-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115243117
5-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]-5-oxopentanoic acid
CID 115163900
1,11-bis(5-methylfuran-2-yl)undecane-3,6,9-trione
CID 71384501
3-[[benzyl(methyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272842
1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243120
3-[[methyl(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272540
1-[methyl-[(5-methylfuran-2-yl)methyl]amino]cyclopentane-1-carboxylic acid
CID 114990412

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid (CID 115248557) is 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid is Cc1ccc(CCN(C)CC2(C(=O)O)COC2)o1.
What is the InChIKey of 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid?
The InChIKey is MFKAUXMKJGGIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10-3-4-11(18-10)5-6-14(2)7-13(12(15)16)8-17-9-13/h3-4H,5-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid?
3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).