[(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid

C13H18ClNO8P2 — CID 164687025

IUPAC[(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid
SMILESO=C([C@@H](OP(=O)(O)[C@H](Cl)P(=O)(O)O)c1ccccc1)N1CCOCC1
InChIInChI=1S/C13H18ClNO8P2/c14-13(24(17,18)19)25(20,21)23-11(10-4-2-1-3-5-10)12(16)15-6-8-22-9-7-15/h1-5,11,13H,6-9H2,(H,20,21)(H2,17,18,19)/t11-,13+/m0/s1
InChIKeyQZQKIZXHRRDMDW-WCQYABFASA-N
MW413.69 g/mol
LogP1.49
Rot. Bonds6

About [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid

[(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid (PubChem CID 164687025) has the molecular formula C13H18ClNO8P2 and a molecular weight of 413.69 g/mol. Its IUPAC name is [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid
PubChem CID164687025
Molecular FormulaC13H18ClNO8P2
Molecular Weight413.69 g/mol
Exact Mass413.02
IUPAC Name[(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid
SMILESO=C([C@@H](OP(=O)(O)[C@H](Cl)P(=O)(O)O)c1ccccc1)N1CCOCC1
InChIInChI=1S/C13H18ClNO8P2/c14-13(24(17,18)19)25(20,21)23-11(10-4-2-1-3-5-10)12(16)15-6-8-22-9-7-15/h1-5,11,13H,6-9H2,(H,20,21)(H2,17,18,19)/t11-,13+/m0/s1
InChIKeyQZQKIZXHRRDMDW-WCQYABFASA-N
XLogP1.49
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.69
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-morpholin-4-yl-2-phenyl-2-(2,4,5-trichlorophenoxy)ethanone
CID 7701309
4-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]benzamide
CID 8639436
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 2,6-dichlorobenzoate
CID 18198853
3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
CID 102537714
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
1-morpholin-4-yl-2-(1,2-oxazol-3-yl)-2-phenoxyethanone
CID 90028175
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 7699782
(2R)-2-(2-bromo-4-chlorophenoxy)-1-morpholin-4-yl-2-phenylethanone
CID 7706069
(2-morpholin-4-yl-2-oxo-1-phenylethyl) thiophene-2-carboxylate
CID 17446175
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
2-chloro-1-morpholin-4-yl-4-phenylpentan-1-one
CID 55047533
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778

Frequently Asked Questions

What is the IUPAC name of [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid?
The IUPAC name of [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid (CID 164687025) is [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid?
The canonical SMILES for [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid is O=C([C@@H](OP(=O)(O)[C@H](Cl)P(=O)(O)O)c1ccccc1)N1CCOCC1.
What is the InChIKey of [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid?
The InChIKey is QZQKIZXHRRDMDW-WCQYABFASA-N. The full InChI is InChI=1S/C13H18ClNO8P2/c14-13(24(17,18)19)25(20,21)23-11(10-4-2-1-3-5-10)12(16)15-6-8-22-9-7-15/h1-5,11,13H,6-9H2,(H,20,21)(H2,17,18,19)/t11-,13+/m0/s1.
What are the key properties of [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid?
[(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid has a molecular weight of 413.69 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-chloro-[hydroxy-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethoxy]phosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 164687025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).