benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate

C12H14N4O5 — CID 58395781

IUPACbenzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
SMILES[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1OOO
InChIInChI=1S/C12H14N4O5/c13-15-14-10-6-16(7-11(10)20-21-18)12(17)19-8-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2/t10-,11-/m1/s1
InChIKeyXQTDAILOYXCDOY-GHMZBOCLSA-N
MW294.27 g/mol
LogP2.11
Rot. Bonds5

About benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate

benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate (PubChem CID 58395781) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
PubChem CID58395781
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Namebenzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate
SMILES[N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1OOO
InChIInChI=1S/C12H14N4O5/c13-15-14-10-6-16(7-11(10)20-21-18)12(17)19-8-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2/t10-,11-/m1/s1
InChIKeyXQTDAILOYXCDOY-GHMZBOCLSA-N
XLogP2.11
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
benzyl 3-azido-4-hydroxypiperidine-1-carboxylate
CID 59455704
benzyl (4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 134546108
benzyl (3S,4S)-3-azido-4-hydroxyazepane-1-carboxylate
CID 121288216
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
benzyl (4S,5R)-4-azido-5-hydroxyazepane-1-carboxylate
CID 124635222
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 4-azido-5-oxoazepane-1-carboxylate
CID 86658408
tert-butyl (3R,4R,6S)-3-azido-6-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 71524465
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154998654

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate (CID 58395781) is benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate is [N-]=[N+]=N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1OOO.
What is the InChIKey of benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate?
The InChIKey is XQTDAILOYXCDOY-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14N4O5/c13-15-14-10-6-16(7-11(10)20-21-18)12(17)19-8-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2/t10-,11-/m1/s1.
What are the key properties of benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate has a molecular weight of 294.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-azido-4-(trioxidanyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58395781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).