2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate

C28H35NO5 — CID 152707496

IUPAC2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
SMILESCC=CCC1(C(=O)OCc2ccccc2)C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35NO5/c1-5-6-17-28(25(30)33-21-23-15-11-8-12-16-23)18-24(32-20-22-13-9-7-10-14-22)19-29(28)26(31)34-27(2,3)4/h5-16,24H,17-21H2,1-4H3/t24-,28?/m1/s1
InChIKeyZSWXGRHHMZRKSJ-RIBGEGAISA-N
MW465.59 g/mol
LogP5.66
Rot. Bonds8

About 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate (PubChem CID 152707496) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
PubChem CID152707496
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
SMILESCC=CCC1(C(=O)OCc2ccccc2)C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H35NO5/c1-5-6-17-28(25(30)33-21-23-15-11-8-12-16-23)18-24(32-20-22-13-9-7-10-14-22)19-29(28)26(31)34-27(2,3)4/h5-16,24H,17-21H2,1-4H3/t24-,28?/m1/s1
InChIKeyZSWXGRHHMZRKSJ-RIBGEGAISA-N
XLogP5.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate
CID 139415639
2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 174193171
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate
CID 139426206
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391602
(4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 175055735
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
(2S)-1-[(2S)-2-aminopropanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 70052326
1-O-tert-butyl 2-O-methyl 2-(phenylmethoxymethyl)-4-trimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 174039853
tert-butyl (7R)-7-methyl-2-phenylmethoxy-8-oxa-5-azaspiro[3.5]nonane-5-carboxylate
CID 121282478
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate (CID 152707496) is 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate is CC=CCC1(C(=O)OCc2ccccc2)C[C@@H](OCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is ZSWXGRHHMZRKSJ-RIBGEGAISA-N. The full InChI is InChI=1S/C28H35NO5/c1-5-6-17-28(25(30)33-21-23-15-11-8-12-16-23)18-24(32-20-22-13-9-7-10-14-22)19-29(28)26(31)34-27(2,3)4/h5-16,24H,17-21H2,1-4H3/t24-,28?/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 465.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 152707496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).