1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate

C13H20N4O4 — CID 140503452

IUPAC1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)C1C(N=[N+]=[N-])CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N4O4/c1-5-8-20-11(18)10-9(15-16-14)6-7-17(10)12(19)21-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3
InChIKeyCCMDDKWDYLHQQR-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.40
Rot. Bonds4

About 1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate (PubChem CID 140503452) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate
PubChem CID140503452
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)C1C(N=[N+]=[N-])CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N4O4/c1-5-8-20-11(18)10-9(15-16-14)6-7-17(10)12(19)21-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3
InChIKeyCCMDDKWDYLHQQR-UHFFFAOYSA-N
XLogP2.40
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.40
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

ditert-butyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 90135647
tert-butyl (2R)-2-azidoazetidine-1-carboxylate
CID 154710183
tert-butyl (2R)-3-azido-2-[[(2E,4Z)-5-propan-2-ylhepta-2,4,6-trien-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 167059185
tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
tert-butyl (2S)-2-(azidomethyl)azetidine-1-carboxylate
CID 123457284
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
3-[(2-methylpropan-2-yl)oxy]-2-prop-2-enoxycarbonylpyrrolidine-1-carboxylic acid
CID 142154167
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-azidopiperidine-1,2-dicarboxylate
CID 162366637
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate (CID 140503452) is 1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate is C=CCOC(=O)C1C(N=[N+]=[N-])CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate?
The InChIKey is CCMDDKWDYLHQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-5-8-20-11(18)10-9(15-16-14)6-7-17(10)12(19)21-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3.
What are the key properties of 1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.40, 4 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-prop-2-enyl 3-azidopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140503452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).