ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate

C13H22NO6P — CID 133064026

IUPACethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1cc(CN)c(CP(=O)(OCC)OCC)o1
InChIInChI=1S/C13H22NO6P/c1-4-17-13(15)11-7-10(8-14)12(20-11)9-21(16,18-5-2)19-6-3/h7H,4-6,8-9,14H2,1-3H3
InChIKeyNCKMTXUWNOBISK-UHFFFAOYSA-N
MW319.29 g/mol
LogP2.68
Rot. Bonds9

About ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate

ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate (PubChem CID 133064026) has the molecular formula C13H22NO6P and a molecular weight of 319.29 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
PubChem CID133064026
Molecular FormulaC13H22NO6P
Molecular Weight319.29 g/mol
Exact Mass319.12
IUPAC Nameethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1cc(CN)c(CP(=O)(OCC)OCC)o1
InChIInChI=1S/C13H22NO6P/c1-4-17-13(15)11-7-10(8-14)12(20-11)9-21(16,18-5-2)19-6-3/h7H,4-6,8-9,14H2,1-3H3
InChIKeyNCKMTXUWNOBISK-UHFFFAOYSA-N
XLogP2.68
TPSA100.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The IUPAC name of ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate (CID 133064026) is ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The canonical SMILES for ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate is CCOC(=O)c1cc(CN)c(CP(=O)(OCC)OCC)o1.
What is the InChIKey of ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The InChIKey is NCKMTXUWNOBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO6P/c1-4-17-13(15)11-7-10(8-14)12(20-11)9-21(16,18-5-2)19-6-3/h7H,4-6,8-9,14H2,1-3H3.
What are the key properties of ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate has a molecular weight of 319.29 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate is sourced from PubChem (CID 133064026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).