methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate

C9H11NO4 — CID 112617149

IUPACmethyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCc1ccc(C)o1
InChIInChI=1S/C9H11NO4/c1-6-3-4-7(14-6)5-10-8(11)9(12)13-2/h3-4H,5H2,1-2H3,(H,10,11)
InChIKeyANYHSTKMVXXMLF-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.38
Rot. Bonds2

About methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate

methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate (PubChem CID 112617149) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate
PubChem CID112617149
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCc1ccc(C)o1
InChIInChI=1S/C9H11NO4/c1-6-3-4-7(14-6)5-10-8(11)9(12)13-2/h3-4H,5H2,1-2H3,(H,10,11)
InChIKeyANYHSTKMVXXMLF-UHFFFAOYSA-N
XLogP0.38
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 62524542
2-(azetidin-3-ylidene)-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 116677677
3-methyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 110731621
2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731629
N-[(5-methylfuran-2-yl)methyl]-2-propan-2-yloxyacetamide
CID 112605133
(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 119066300
1-(2-fluoroethyl)-3-[(5-methylfuran-2-yl)methyl]urea
CID 25119845
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
4-chloro-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 63308436
4-chloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731652
2-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 102882068
3-(ethylamino)-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 62834819

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate (CID 112617149) is methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate is COC(=O)C(=O)NCc1ccc(C)o1.
What is the InChIKey of methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate?
The InChIKey is ANYHSTKMVXXMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6-3-4-7(14-6)5-10-8(11)9(12)13-2/h3-4H,5H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate?
methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate has a molecular weight of 197.19 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methylfuran-2-yl)methylamino]-2-oxoacetate is sourced from PubChem (CID 112617149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).