(2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide

C17H27N2O4P — CID 132560805

IUPAC(2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide
SMILESCCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H27N2O4P/c1-5-22-24(21,23-6-2)15-12-14(17(20)19(3)4)16(18-15)13-10-8-7-9-11-13/h7-11,14-16,18H,5-6,12H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyGAEPOIFFUVTTQN-XHSDSOJGSA-N
MW354.39 g/mol
LogP3.02
Rot. Bonds7

About (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide

(2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide (PubChem CID 132560805) has the molecular formula C17H27N2O4P and a molecular weight of 354.39 g/mol. Its IUPAC name is (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide
PubChem CID132560805
Molecular FormulaC17H27N2O4P
Molecular Weight354.39 g/mol
Exact Mass354.17
IUPAC Name(2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide
SMILESCCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](c2ccccc2)N1
InChIInChI=1S/C17H27N2O4P/c1-5-22-24(21,23-6-2)15-12-14(17(20)19(3)4)16(18-15)13-10-8-7-9-11-13/h7-11,14-16,18H,5-6,12H2,1-4H3/t14-,15+,16-/m0/s1
InChIKeyGAEPOIFFUVTTQN-XHSDSOJGSA-N
XLogP3.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone
CID 139254814
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
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
[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
1-acetyl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide
CID 156736500
(2S,3R,4S,6R)-4-(2-diethoxyphosphorylsulfanylethynyl)-3-methyl-2,6-diphenylpiperidin-4-ol
CID 3055781

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide (CID 132560805) is (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide is CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](c2ccccc2)N1.
What is the InChIKey of (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide?
The InChIKey is GAEPOIFFUVTTQN-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H27N2O4P/c1-5-22-24(21,23-6-2)15-12-14(17(20)19(3)4)16(18-15)13-10-8-7-9-11-13/h7-11,14-16,18H,5-6,12H2,1-4H3/t14-,15+,16-/m0/s1.
What are the key properties of (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide?
(2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 132560805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).