2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate

C21H28N4O4 — CID 139415639

IUPAC2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=CCC1(C(=O)OCc2ccccc2)C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O4/c1-5-6-12-21(18(26)28-15-16-10-8-7-9-11-16)13-17(23-24-22)14-25(21)19(27)29-20(2,3)4/h5-11,17H,12-15H2,1-4H3/t17-,21?/m0/s1
InChIKeyCNMBWTHWMVKWLP-PBVYKCSPSA-N
MW400.48 g/mol
LogP4.75
Rot. Bonds6

About 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 139415639) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID139415639
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=CCC1(C(=O)OCc2ccccc2)C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N4O4/c1-5-6-12-21(18(26)28-15-16-10-8-7-9-11-16)13-17(23-24-22)14-25(21)19(27)29-20(2,3)4/h5-11,17H,12-15H2,1-4H3/t17-,21?/m0/s1
InChIKeyCNMBWTHWMVKWLP-PBVYKCSPSA-N
XLogP4.75
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-tert-butyl (4R)-2-but-2-enyl-4-phenylmethoxypyrrolidine-1,2-dicarboxylate
CID 152707496
2-O-benzyl 1-O-tert-butyl 4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 172795903
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 155755429
1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 177365257
2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 174193171
dibenzyl 2-[(E)-but-2-enyl]-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolidine-1,2-dicarboxylate
CID 139426206
2-O-benzyl 1-O-tert-butyl 5-azidopiperidine-1,2-dicarboxylate
CID 138462592
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-azidopiperidine-1,2-dicarboxylate
CID 162366637
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
(4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 175055735
tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 71524465
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate (CID 139415639) is 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate is CC=CCC1(C(=O)OCc2ccccc2)C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CNMBWTHWMVKWLP-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-5-6-12-21(18(26)28-15-16-10-8-7-9-11-16)13-17(23-24-22)14-25(21)19(27)29-20(2,3)4/h5-11,17H,12-15H2,1-4H3/t17-,21?/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.75, 6 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 (4S)-4-azido-2-but-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139415639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).