1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone

C16H24NO4P — CID 139254814

IUPAC1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone
SMILESCCOP(=O)(OCC)[C@H]1C[C@H](C(C)=O)[C@@H](c2ccccc2)N1
InChIInChI=1S/C16H24NO4P/c1-4-20-22(19,21-5-2)15-11-14(12(3)18)16(17-15)13-9-7-6-8-10-13/h6-10,14-17H,4-5,11H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyLPAQIIDZDDRFFA-OWCLPIDISA-N
MW325.35 g/mol
LogP3.52
Rot. Bonds7

About 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone

1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone (PubChem CID 139254814) has the molecular formula C16H24NO4P and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone
PubChem CID139254814
Molecular FormulaC16H24NO4P
Molecular Weight325.35 g/mol
Exact Mass325.14
IUPAC Name1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone
SMILESCCOP(=O)(OCC)[C@H]1C[C@H](C(C)=O)[C@@H](c2ccccc2)N1
InChIInChI=1S/C16H24NO4P/c1-4-20-22(19,21-5-2)15-11-14(12(3)18)16(17-15)13-9-7-6-8-10-13/h6-10,14-17H,4-5,11H2,1-3H3/t14-,15+,16-/m1/s1
InChIKeyLPAQIIDZDDRFFA-OWCLPIDISA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide
CID 132560805
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
CID 132560803
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
6-methyl-2-phenyl-3-prop-1-en-2-ylpiperidine
CID 3834468
(2S,3R,6S)-6-methyl-2-phenyl-3-prop-1-en-2-ylpiperidine
CID 1426755
[diethoxyphosphoryl-(triphenyl-λ5-phosphanylidene)methyl]-phenyliodanium
CID 73055193
2-diethoxyphosphoryl-1,2,3,4-tetrahydroquinoline
CID 140968495
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
(3R,5S)-3-diethoxyphosphoryl-2-methyl-5-phenyl-1,2-oxazolidine
CID 102384469

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone (CID 139254814) is 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone is CCOP(=O)(OCC)[C@H]1C[C@H](C(C)=O)[C@@H](c2ccccc2)N1.
What is the InChIKey of 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone?
The InChIKey is LPAQIIDZDDRFFA-OWCLPIDISA-N. The full InChI is InChI=1S/C16H24NO4P/c1-4-20-22(19,21-5-2)15-11-14(12(3)18)16(17-15)13-9-7-6-8-10-13/h6-10,14-17H,4-5,11H2,1-3H3/t14-,15+,16-/m1/s1.
What are the key properties of 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone?
1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone has a molecular weight of 325.35 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 139254814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).