tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate

C26H36NO5P — CID 139254813

IUPACtert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOP(=O)(OCC)[C@@]1(Cc2ccccc2)C[C@H](C(=O)OC(C)(C)C)[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H36NO5P/c1-6-30-33(29,31-7-2)26(18-20-14-10-8-11-15-20)19-22(24(28)32-25(3,4)5)23(27-26)21-16-12-9-13-17-21/h8-17,22-23,27H,6-7,18-19H2,1-5H3/t22-,23+,26-/m0/s1
InChIKeyJZJWBEZIODHQNG-ZEVJAHDQSA-N
MW473.55 g/mol
LogP5.88
Rot. Bonds9

About tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate

tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate (PubChem CID 139254813) has the molecular formula C26H36NO5P and a molecular weight of 473.55 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate
PubChem CID139254813
Molecular FormulaC26H36NO5P
Molecular Weight473.55 g/mol
Exact Mass473.23
IUPAC Nametert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate
SMILESCCOP(=O)(OCC)[C@@]1(Cc2ccccc2)C[C@H](C(=O)OC(C)(C)C)[C@@H](c2ccccc2)N1
InChIInChI=1S/C26H36NO5P/c1-6-30-33(29,31-7-2)26(18-20-14-10-8-11-15-20)19-22(24(28)32-25(3,4)5)23(27-26)21-16-12-9-13-17-21/h8-17,22-23,27H,6-7,18-19H2,1-5H3/t22-,23+,26-/m0/s1
InChIKeyJZJWBEZIODHQNG-ZEVJAHDQSA-N
XLogP5.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.88
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

3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 132597008
trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 163421375
4-O-[(2S)-1-methoxy-1-oxopropan-2-yl] 2-O-methyl (2S,4R,5S)-2-benzyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 101412379
tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
CID 122363940
tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate
CID 67025608
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
1-[(2S,3S,5S)-5-diethoxyphosphoryl-2-phenylpyrrolidin-3-yl]ethanone
CID 139254814
(2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine
CID 95162297
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
CID 12996378
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate (CID 139254813) is tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate is CCOP(=O)(OCC)[C@@]1(Cc2ccccc2)C[C@H](C(=O)OC(C)(C)C)[C@@H](c2ccccc2)N1.
What is the InChIKey of tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is JZJWBEZIODHQNG-ZEVJAHDQSA-N. The full InChI is InChI=1S/C26H36NO5P/c1-6-30-33(29,31-7-2)26(18-20-14-10-8-11-15-20)19-22(24(28)32-25(3,4)5)23(27-26)21-16-12-9-13-17-21/h8-17,22-23,27H,6-7,18-19H2,1-5H3/t22-,23+,26-/m0/s1.
What are the key properties of tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate?
tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R)-5-benzyl-5-diethoxyphosphoryl-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 139254813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).