methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate

C14H20N2O6 — CID 89390570

IUPACmethyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)NCCN)oc(C(=O)OC)cc1=O
InChIInChI=1S/C14H20N2O6/c1-3-4-7-21-11-9(17)8-10(14(19)20-2)22-12(11)13(18)16-6-5-15/h8H,3-7,15H2,1-2H3,(H,16,18)
InChIKeyCSGRSXUMKCFSIP-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.29
Rot. Bonds8

About methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate

methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate (PubChem CID 89390570) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate
PubChem CID89390570
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Namemethyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate
SMILESCCCCOc1c(C(=O)NCCN)oc(C(=O)OC)cc1=O
InChIInChI=1S/C14H20N2O6/c1-3-4-7-21-11-9(17)8-10(14(19)20-2)22-12(11)13(18)16-6-5-15/h8H,3-7,15H2,1-2H3,(H,16,18)
InChIKeyCSGRSXUMKCFSIP-UHFFFAOYSA-N
XLogP0.29
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate?
The IUPAC name of methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate (CID 89390570) is methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate.
What is the SMILES notation for methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate?
The canonical SMILES for methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate is CCCCOc1c(C(=O)NCCN)oc(C(=O)OC)cc1=O.
What is the InChIKey of methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate?
The InChIKey is CSGRSXUMKCFSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-3-4-7-21-11-9(17)8-10(14(19)20-2)22-12(11)13(18)16-6-5-15/h8H,3-7,15H2,1-2H3,(H,16,18).
What are the key properties of methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate?
methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate is sourced from PubChem (CID 89390570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).