2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid

C12H17NO5 — CID 103266355

IUPAC2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCOC1(CNCc2occc2C(=O)O)CCOC1
InChIInChI=1S/C12H17NO5/c1-16-12(3-5-17-8-12)7-13-6-10-9(11(14)15)2-4-18-10/h2,4,13H,3,5-8H2,1H3,(H,14,15)
InChIKeySPLMQWYOQLSBKM-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.87
Rot. Bonds6

About 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid

2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 103266355) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID103266355
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCOC1(CNCc2occc2C(=O)O)CCOC1
InChIInChI=1S/C12H17NO5/c1-16-12(3-5-17-8-12)7-13-6-10-9(11(14)15)2-4-18-10/h2,4,13H,3,5-8H2,1H3,(H,14,15)
InChIKeySPLMQWYOQLSBKM-UHFFFAOYSA-N
XLogP0.87
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(furan-2-yl)methyl]-2-methylfuran-3-carboxamide
CID 845080
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2362895
3-((Furan-2-ylmethyl)amino)-4-(2-methoxyethoxy)-4-oxobutanoic acid
CID 3259549
2-{[(3-Methyl-furan-2-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 587741
5-{[(5-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 573327
2-{[(5-Methyl-furan-2-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 768642
2-Piperidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride
CID 2921000
3-(Furan-2-ylmethylamino)-4-(3-methylbut-3-enoxy)-4-oxobutanoic acid
CID 3774232
2-Methyl-5-morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 586928
2-Morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 806406
5-[(Diethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 1857693
5-({[(Tert-butoxy)carbonyl]amino}methyl)furan-3-carboxylic acid
CID 75478569

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid (CID 103266355) is 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid is COC1(CNCc2occc2C(=O)O)CCOC1.
What is the InChIKey of 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is SPLMQWYOQLSBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-16-12(3-5-17-8-12)7-13-6-10-9(11(14)15)2-4-18-10/h2,4,13H,3,5-8H2,1H3,(H,14,15).
What are the key properties of 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid?
2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103266355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).