1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate

C21H29NO4 — CID 129035880

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](/C=C/CCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-20(24)22-15-17(14-18(22)19(23)25-4)13-9-8-12-16-10-6-5-7-11-16/h5-7,9-11,13,17-18H,8,12,14-15H2,1-4H3/b13-9+/t17-,18-/m0/s1
InChIKeyXFYGGPWGKMUMJR-AGGBBVAOSA-N
MW359.47 g/mol
LogP3.97
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 129035880) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID129035880
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](/C=C/CCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-20(24)22-15-17(14-18(22)19(23)25-4)13-9-8-12-16-10-6-5-7-11-16/h5-7,9-11,13,17-18H,8,12,14-15H2,1-4H3/b13-9+/t17-,18-/m0/s1
InChIKeyXFYGGPWGKMUMJR-AGGBBVAOSA-N
XLogP3.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 169198855
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(3-phenylprop-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 91542059
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
1-O-tert-butyl 2-O-methyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 123876021
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate (CID 129035880) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](/C=C/CCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is XFYGGPWGKMUMJR-AGGBBVAOSA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2,3)26-20(24)22-15-17(14-18(22)19(23)25-4)13-9-8-12-16-10-6-5-7-11-16/h5-7,9-11,13,17-18H,8,12,14-15H2,1-4H3/b13-9+/t17-,18-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(E)-4-phenylbut-1-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 129035880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).