1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate

C11H18N4O4 — CID 11219435

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)15-6-7(13-14-12)5-8(15)9(16)18-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyBJQMWOSPZUZYNW-YUMQZZPRSA-N
MW270.29 g/mol
LogP1.85
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate (PubChem CID 11219435) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
PubChem CID11219435
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)15-6-7(13-14-12)5-8(15)9(16)18-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyBJQMWOSPZUZYNW-YUMQZZPRSA-N
XLogP1.85
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.85
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-tert-butyl 2-O-methyl 4-azidopyrrolidine-1,2-dicarboxylate
CID 14772683
1-O-tert-butyl 2-O-methyl (2S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 57298147
tert-butyl (2S)-4-azido-2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 139261908
(2R,4R)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91202469
(2R,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842622
tert-butyl (2S,4R)-4-azido-2-methylpyrrolidine-1-carboxylate
CID 59556056
tert-butyl (2S,4R)-4-azido-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 58303468
tert-butyl (2S,4S)-4-azido-2-cyanopyrrolidine-1-carboxylate
CID 170605882
methyl 4-azido-1-[2-(dimethylamino)acetyl]pyrrolidine-2-carboxylate
CID 21341750
methyl (2S,4R)-4-azido-1-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]acetyl]pyrrolidine-2-carboxylate
CID 155613494
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate (CID 11219435) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate?
The InChIKey is BJQMWOSPZUZYNW-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)15-6-7(13-14-12)5-8(15)9(16)18-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11219435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).