(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol

C13H22NO4P — CID 101084250

IUPAC(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
SMILESCCOP(=O)(OCC)[C@@H](O)[C@@H](N)c1ccc(C)cc1
InChIInChI=1S/C13H22NO4P/c1-4-17-19(16,18-5-2)13(15)12(14)11-8-6-10(3)7-9-11/h6-9,12-13,15H,4-5,14H2,1-3H3/t12-,13+/m0/s1
InChIKeyIRYJCSPXUNJKNN-QWHCGFSZSA-N
MW287.30 g/mol
LogP2.58
Rot. Bonds7

About (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol

(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol (PubChem CID 101084250) has the molecular formula C13H22NO4P and a molecular weight of 287.30 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
PubChem CID101084250
Molecular FormulaC13H22NO4P
Molecular Weight287.30 g/mol
Exact Mass287.13
IUPAC Name(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol
SMILESCCOP(=O)(OCC)[C@@H](O)[C@@H](N)c1ccc(C)cc1
InChIInChI=1S/C13H22NO4P/c1-4-17-19(16,18-5-2)13(15)12(14)11-8-6-10(3)7-9-11/h6-9,12-13,15H,4-5,14H2,1-3H3/t12-,13+/m0/s1
InChIKeyIRYJCSPXUNJKNN-QWHCGFSZSA-N
XLogP2.58
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethoxyphosphoryl-(4-methylphenyl)methanesulfinic acid
CID 90961878
(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
CID 23420875
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
(S)-diethoxyphosphoryl-(4-iodophenyl)methanamine
CID 171191723
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-(4-nitrophenyl)ethyl]carbamate
CID 23420187
ethyl N-[(1R,2R)-2-diethoxyphosphoryl-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 23420188
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
CID 171192289

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol?
The IUPAC name of (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol (CID 101084250) is (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol.
What is the SMILES notation for (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol?
The canonical SMILES for (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol is CCOP(=O)(OCC)[C@@H](O)[C@@H](N)c1ccc(C)cc1.
What is the InChIKey of (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol?
The InChIKey is IRYJCSPXUNJKNN-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H22NO4P/c1-4-17-19(16,18-5-2)13(15)12(14)11-8-6-10(3)7-9-11/h6-9,12-13,15H,4-5,14H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol?
(1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol has a molecular weight of 287.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-diethoxyphosphoryl-2-(4-methylphenyl)ethanol is sourced from PubChem (CID 101084250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).