(2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one

C16H26NO4P — CID 11771778

IUPAC(2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one
SMILESCCOP(=O)(OCC)[C@@H]([C@H](C)C(=O)c1ccccc1)N(C)C
InChIInChI=1S/C16H26NO4P/c1-6-20-22(19,21-7-2)16(17(4)5)13(3)15(18)14-11-9-8-10-12-14/h8-13,16H,6-7H2,1-5H3/t13-,16+/m1/s1
InChIKeyYPVJFKJSNPNUNP-CJNGLKHVSA-N
MW327.36 g/mol
LogP3.66
Rot. Bonds9

About (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one

(2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one (PubChem CID 11771778) has the molecular formula C16H26NO4P and a molecular weight of 327.36 g/mol. Its IUPAC name is (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one
PubChem CID11771778
Molecular FormulaC16H26NO4P
Molecular Weight327.36 g/mol
Exact Mass327.16
IUPAC Name(2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one
SMILESCCOP(=O)(OCC)[C@@H]([C@H](C)C(=O)c1ccccc1)N(C)C
InChIInChI=1S/C16H26NO4P/c1-6-20-22(19,21-7-2)16(17(4)5)13(3)15(18)14-11-9-8-10-12-14/h8-13,16H,6-7H2,1-5H3/t13-,16+/m1/s1
InChIKeyYPVJFKJSNPNUNP-CJNGLKHVSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
[(1R)-1-diethoxyphosphorylethyl] benzoate
CID 101479504
methyl N-[(1S)-1-diethoxyphosphoryl-2-oxo-2-phenylethyl]carbamate
CID 2133146
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825
(Z,1R)-3-chloro-1-diethoxyphosphoryl-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 40511910
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 104845056
N-(2,2-dichloro-1-diethoxyphosphoryl-3-oxo-3-phenylpropyl)acetamide
CID 2784690
(2S)-2-[ethoxy(phenyl)phosphoryl]-1-phenylbutan-1-one
CID 11861697
2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one
CID 14740095
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
2-[methyl(pentan-3-yl)amino]-1-phenylpropan-1-one
CID 43796822
N'-[1,3-bis(diethoxyphosphoryl)butyl]benzohydrazide
CID 135009826

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one?
The IUPAC name of (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one (CID 11771778) is (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one is CCOP(=O)(OCC)[C@@H]([C@H](C)C(=O)c1ccccc1)N(C)C.
What is the InChIKey of (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one?
The InChIKey is YPVJFKJSNPNUNP-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H26NO4P/c1-6-20-22(19,21-7-2)16(17(4)5)13(3)15(18)14-11-9-8-10-12-14/h8-13,16H,6-7H2,1-5H3/t13-,16+/m1/s1.
What are the key properties of (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one?
(2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one has a molecular weight of 327.36 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 11771778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).