[3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid

C17H25ClNO6P — CID 67199504

IUPAC[3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid
SMILESCCCC(=O)OC(C)OC(=O)NCCC(c1ccc(Cl)cc1)P(C)(=O)O
InChIInChI=1S/C17H25ClNO6P/c1-4-5-16(20)24-12(2)25-17(21)19-11-10-15(26(3,22)23)13-6-8-14(18)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyYNJFEENPGCBAEH-UHFFFAOYSA-N
MW405.82 g/mol
LogP4.09
Rot. Bonds9

About [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid

[3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid (PubChem CID 67199504) has the molecular formula C17H25ClNO6P and a molecular weight of 405.82 g/mol. Its IUPAC name is [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid.

Molecular Properties

Compound Name[3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid
PubChem CID67199504
Molecular FormulaC17H25ClNO6P
Molecular Weight405.82 g/mol
Exact Mass405.11
IUPAC Name[3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid
SMILESCCCC(=O)OC(C)OC(=O)NCCC(c1ccc(Cl)cc1)P(C)(=O)O
InChIInChI=1S/C17H25ClNO6P/c1-4-5-16(20)24-12(2)25-17(21)19-11-10-15(26(3,22)23)13-6-8-14(18)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyYNJFEENPGCBAEH-UHFFFAOYSA-N
XLogP4.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid
CID 91514585
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride
CID 173084025
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
CID 66753476
(4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate
CID 66755194
sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride
CID 173014826
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727
4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66753215
1-(4-methylphenyl)prop-2-enyl N-propylcarbamate
CID 102142653

Frequently Asked Questions

What is the IUPAC name of [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid?
The IUPAC name of [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid (CID 67199504) is [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid.
What is the SMILES notation for [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid?
The canonical SMILES for [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid is CCCC(=O)OC(C)OC(=O)NCCC(c1ccc(Cl)cc1)P(C)(=O)O.
What is the InChIKey of [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid?
The InChIKey is YNJFEENPGCBAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClNO6P/c1-4-5-16(20)24-12(2)25-17(21)19-11-10-15(26(3,22)23)13-6-8-14(18)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid?
[3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid has a molecular weight of 405.82 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid is sourced from PubChem (CID 67199504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).