benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate

C13H14N4O2 — CID 174494552

IUPACbenzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC1C(N=[N+]=[N-])=CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N4O2/c1-10-12(15-16-14)7-8-17(10)13(18)19-9-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3
InChIKeyDPUWBCBTABBORE-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.22
Rot. Bonds3

About benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate

benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 174494552) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID174494552
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Namebenzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC1C(N=[N+]=[N-])=CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H14N4O2/c1-10-12(15-16-14)7-8-17(10)13(18)19-9-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3
InChIKeyDPUWBCBTABBORE-UHFFFAOYSA-N
XLogP3.22
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

benzyl (2R,5R)-5-azido-2-methylpiperidine-1-carboxylate
CID 90196793
1-O-benzyl 2-O-methyl (2S,3R)-3-azidopyrrolidine-1,2-dicarboxylate
CID 89131859
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
benzyl (3R,4R)-4-azido-3-methylpiperidine-1-carboxylate
CID 59382935
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (3R,4S)-3-azido-4-hydroxypyrrolidine-1-carboxylate
CID 15965761
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 158629836
benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102455891

Frequently Asked Questions

What is the IUPAC name of benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate (CID 174494552) is benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate is CC1C(N=[N+]=[N-])=CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is DPUWBCBTABBORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-10-12(15-16-14)7-8-17(10)13(18)19-9-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3.
What are the key properties of benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate?
benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-azido-2-methyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 174494552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).