(1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol

C15H24NO5P — CID 46914708

IUPAC(1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol
SMILESCCOP(=O)(OCC)[C@H]1O[C@@H]1[C@H](O)CNc1ccccc1C
InChIInChI=1S/C15H24NO5P/c1-4-19-22(18,20-5-2)15-14(21-15)13(17)10-16-12-9-7-6-8-11(12)3/h6-9,13-17H,4-5,10H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyDQNUMVHWMAOVKG-RBSFLKMASA-N
MW329.33 g/mol
LogP2.76
Rot. Bonds9

About (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol

(1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol (PubChem CID 46914708) has the molecular formula C15H24NO5P and a molecular weight of 329.33 g/mol. Its IUPAC name is (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol.

Molecular Properties

Compound Name(1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol
PubChem CID46914708
Molecular FormulaC15H24NO5P
Molecular Weight329.33 g/mol
Exact Mass329.14
IUPAC Name(1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol
SMILESCCOP(=O)(OCC)[C@H]1O[C@@H]1[C@H](O)CNc1ccccc1C
InChIInChI=1S/C15H24NO5P/c1-4-19-22(18,20-5-2)15-14(21-15)13(17)10-16-12-9-7-6-8-11(12)3/h6-9,13-17H,4-5,10H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyDQNUMVHWMAOVKG-RBSFLKMASA-N
XLogP2.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane
CID 101084245
N-(2-ethylbutyl)-2-methylaniline
CID 29290197
1-N-(2-methylphenyl)butane-1,2-diamine
CID 19374458
(2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane
CID 101084246
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate
CID 23689673
2-(2-methylanilino)-1-(2,4,6-trimethylphenyl)ethanol
CID 82123675
N,N-diethyl-3-(2-methylanilino)propanamide
CID 109030597
CID 175798397
CID 175798397
(2S,3R)-2-diethoxyphosphoryl-3-methyloxirane
CID 163038717
1-(2-methylanilino)-3-(1-phenylethoxy)propan-2-ol
CID 60902275
ethyl 4-methoxy-4-methyl-2-(2-methylanilino)pentanoate
CID 106675948

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol?
The IUPAC name of (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol (CID 46914708) is (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol.
What is the SMILES notation for (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol?
The canonical SMILES for (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol is CCOP(=O)(OCC)[C@H]1O[C@@H]1[C@H](O)CNc1ccccc1C.
What is the InChIKey of (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol?
The InChIKey is DQNUMVHWMAOVKG-RBSFLKMASA-N. The full InChI is InChI=1S/C15H24NO5P/c1-4-19-22(18,20-5-2)15-14(21-15)13(17)10-16-12-9-7-6-8-11(12)3/h6-9,13-17H,4-5,10H2,1-3H3/t13-,14-,15-/m1/s1.
What are the key properties of (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol?
(1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol has a molecular weight of 329.33 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3R)-3-diethoxyphosphoryloxiran-2-yl]-2-(2-methylanilino)ethanol is sourced from PubChem (CID 46914708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).