3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid

C8H18NO5P — CID 19422247

IUPAC3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(C(=O)N(C)OC)P(=O)(O)O
InChIInChI=1S/C8H18NO5P/c1-5-8(6-2,15(11,12)13)7(10)9(3)14-4/h5-6H2,1-4H3,(H2,11,12,13)
InChIKeyUVHJJFJYYQEBER-UHFFFAOYSA-N
MW239.21 g/mol
LogP0.74
Rot. Bonds5

About 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid

3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid (PubChem CID 19422247) has the molecular formula C8H18NO5P and a molecular weight of 239.21 g/mol. Its IUPAC name is 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid
PubChem CID19422247
Molecular FormulaC8H18NO5P
Molecular Weight239.21 g/mol
Exact Mass239.09
IUPAC Name3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(C(=O)N(C)OC)P(=O)(O)O
InChIInChI=1S/C8H18NO5P/c1-5-8(6-2,15(11,12)13)7(10)9(3)14-4/h5-6H2,1-4H3,(H2,11,12,13)
InChIKeyUVHJJFJYYQEBER-UHFFFAOYSA-N
XLogP0.74
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid (CID 19422247) is 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid is CCC(CC)(C(=O)N(C)OC)P(=O)(O)O.
What is the InChIKey of 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid?
The InChIKey is UVHJJFJYYQEBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO5P/c1-5-8(6-2,15(11,12)13)7(10)9(3)14-4/h5-6H2,1-4H3,(H2,11,12,13).
What are the key properties of 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid?
3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid has a molecular weight of 239.21 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(methyl)carbamoyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 19422247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).