methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate

C13H26NO6P — CID 2251712

IUPACmethyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate
SMILESCCOC(=O)N(CCCC(=O)OC)CP(C)(=O)OC(C)C
InChIInChI=1S/C13H26NO6P/c1-6-19-13(16)14(9-7-8-12(15)18-4)10-21(5,17)20-11(2)3/h11H,6-10H2,1-5H3
InChIKeyFQWMWKQQILEZGS-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.69
Rot. Bonds9

About methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate

methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate (PubChem CID 2251712) has the molecular formula C13H26NO6P and a molecular weight of 323.33 g/mol. Its IUPAC name is methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate
PubChem CID2251712
Molecular FormulaC13H26NO6P
Molecular Weight323.33 g/mol
Exact Mass323.15
IUPAC Namemethyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate
SMILESCCOC(=O)N(CCCC(=O)OC)CP(C)(=O)OC(C)C
InChIInChI=1S/C13H26NO6P/c1-6-19-13(16)14(9-7-8-12(15)18-4)10-21(5,17)20-11(2)3/h11H,6-10H2,1-5H3
InChIKeyFQWMWKQQILEZGS-UHFFFAOYSA-N
XLogP2.69
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate?
The IUPAC name of methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate (CID 2251712) is methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate.
What is the SMILES notation for methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate?
The canonical SMILES for methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate is CCOC(=O)N(CCCC(=O)OC)CP(C)(=O)OC(C)C.
What is the InChIKey of methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate?
The InChIKey is FQWMWKQQILEZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO6P/c1-6-19-13(16)14(9-7-8-12(15)18-4)10-21(5,17)20-11(2)3/h11H,6-10H2,1-5H3.
What are the key properties of methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate?
methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate has a molecular weight of 323.33 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethoxycarbonyl-[[methyl(propan-2-yloxy)phosphoryl]methyl]amino]butanoate is sourced from PubChem (CID 2251712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).