1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate

C14H16N4O4 — CID 89131859

IUPAC1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](N=[N+]=[N-])CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N4O4/c1-21-13(19)12-11(16-17-15)7-8-18(12)14(20)22-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyVFSBMFSWSHARSY-NEPJUHHUSA-N
MW304.31 g/mol
LogP2.25
Rot. Bonds4

About 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate (PubChem CID 89131859) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
PubChem CID89131859
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](N=[N+]=[N-])CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H16N4O4/c1-21-13(19)12-11(16-17-15)7-8-18(12)14(20)22-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
InChIKeyVFSBMFSWSHARSY-NEPJUHHUSA-N
XLogP2.25
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.25
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
methyl (2S,3R)-3-azido-1-benzylpyrrolidine-2-carboxylate
CID 57385993
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl (2R,5R)-5-azido-2-methylpiperidine-1-carboxylate
CID 90196793
tribenzyl (2S,3R)-pyrrolidine-1,2,3-tricarboxylate
CID 10648165
benzyl (3S,4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 121288216
benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 134546108

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate (CID 89131859) is 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](N=[N+]=[N-])CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate?
The InChIKey is VFSBMFSWSHARSY-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-21-13(19)12-11(16-17-15)7-8-18(12)14(20)22-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate has a molecular weight of 304.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 89131859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).