methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate

C19H28NO5P — CID 132560803

IUPACmethyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
SMILESCCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)OC)[C@H](C/C=C/c2ccccc2)N1
InChIInChI=1S/C19H28NO5P/c1-4-24-26(22,25-5-2)18-14-16(19(21)23-3)17(20-18)13-9-12-15-10-7-6-8-11-15/h6-12,16-18,20H,4-5,13-14H2,1-3H3/b12-9+/t16-,17-,18+/m0/s1
InChIKeyVWGBTVBMTVHDHT-YCSGXKPUSA-N
MW381.41 g/mol
LogP3.83
Rot. Bonds9

About methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate

methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate (PubChem CID 132560803) has the molecular formula C19H28NO5P and a molecular weight of 381.41 g/mol. Its IUPAC name is methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
PubChem CID132560803
Molecular FormulaC19H28NO5P
Molecular Weight381.41 g/mol
Exact Mass381.17
IUPAC Namemethyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
SMILESCCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)OC)[C@H](C/C=C/c2ccccc2)N1
InChIInChI=1S/C19H28NO5P/c1-4-24-26(22,25-5-2)18-14-16(19(21)23-3)17(20-18)13-9-12-15-10-7-6-8-11-15/h6-12,16-18,20H,4-5,13-14H2,1-3H3/b12-9+/t16-,17-,18+/m0/s1
InChIKeyVWGBTVBMTVHDHT-YCSGXKPUSA-N
XLogP3.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(2R,3S,5R)-5-diethoxyphosphoryl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide
CID 132560805
acetyloxysilyl acetate;but-1-enylbenzene
CID 174652412
methyl (2S,4S)-4-hydroxy-1-(3-phenylprop-2-enyl)pyrrolidine-2-carboxylate
CID 71969468
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate
CID 11120882
ethyl (E,2S)-2-diethoxyphosphoryl-5-phenylpent-4-enoate
CID 129408619
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
CID 177460867
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate (CID 132560803) is methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate is CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)OC)[C@H](C/C=C/c2ccccc2)N1.
What is the InChIKey of methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate?
The InChIKey is VWGBTVBMTVHDHT-YCSGXKPUSA-N. The full InChI is InChI=1S/C19H28NO5P/c1-4-24-26(22,25-5-2)18-14-16(19(21)23-3)17(20-18)13-9-12-15-10-7-6-8-11-15/h6-12,16-18,20H,4-5,13-14H2,1-3H3/b12-9+/t16-,17-,18+/m0/s1.
What are the key properties of methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate?
methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R)-5-diethoxyphosphoryl-2-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 132560803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).