[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid

C5H9Cl3NO4P — CID 7459788

IUPAC[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid
SMILESCCC(=O)N[C@@H](C(Cl)(Cl)Cl)P(=O)(O)O
InChIInChI=1S/C5H9Cl3NO4P/c1-2-3(10)9-4(5(6,7)8)14(11,12)13/h4H,2H2,1H3,(H,9,10)(H2,11,12,13)/t4-/m1/s1
InChIKeyLRCMBZYFNPZRSW-SCSAIBSYSA-N
MW284.46 g/mol
LogP1.39
Rot. Bonds3

About [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid

[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid (PubChem CID 7459788) has the molecular formula C5H9Cl3NO4P and a molecular weight of 284.46 g/mol. Its IUPAC name is [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid
PubChem CID7459788
Molecular FormulaC5H9Cl3NO4P
Molecular Weight284.46 g/mol
Exact Mass282.93
IUPAC Name[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid
SMILESCCC(=O)N[C@@H](C(Cl)(Cl)Cl)P(=O)(O)O
InChIInChI=1S/C5H9Cl3NO4P/c1-2-3(10)9-4(5(6,7)8)14(11,12)13/h4H,2H2,1H3,(H,9,10)(H2,11,12,13)/t4-/m1/s1
InChIKeyLRCMBZYFNPZRSW-SCSAIBSYSA-N
XLogP1.39
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid?
The IUPAC name of [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid (CID 7459788) is [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid.
What is the SMILES notation for [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid?
The canonical SMILES for [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid is CCC(=O)N[C@@H](C(Cl)(Cl)Cl)P(=O)(O)O.
What is the InChIKey of [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid?
The InChIKey is LRCMBZYFNPZRSW-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H9Cl3NO4P/c1-2-3(10)9-4(5(6,7)8)14(11,12)13/h4H,2H2,1H3,(H,9,10)(H2,11,12,13)/t4-/m1/s1.
What are the key properties of [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid?
[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid has a molecular weight of 284.46 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid is sourced from PubChem (CID 7459788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).