benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate

C17H18N2O3 — CID 142727519

IUPACbenzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate
SMILESCC1CCC2(CC(=[N+]=[N-])C2=O)C1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c1-11-7-8-17(9-13(19-18)15(17)20)14(11)16(21)22-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyIRQIZYATZVRFLY-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.41
Rot. Bonds3

About benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate

benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate (PubChem CID 142727519) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate
PubChem CID142727519
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namebenzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate
SMILESCC1CCC2(CC(=[N+]=[N-])C2=O)C1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c1-11-7-8-17(9-13(19-18)15(17)20)14(11)16(21)22-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyIRQIZYATZVRFLY-UHFFFAOYSA-N
XLogP2.41
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
CID 139115738
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
benzyl 2-oxospiro[3.4]octane-7-carboxylate
CID 178071153
benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate
CID 58431277
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 77462570

Frequently Asked Questions

What is the IUPAC name of benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate?
The IUPAC name of benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate (CID 142727519) is benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate.
What is the SMILES notation for benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate?
The canonical SMILES for benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate is CC1CCC2(CC(=[N+]=[N-])C2=O)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate?
The InChIKey is IRQIZYATZVRFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-7-8-17(9-13(19-18)15(17)20)14(11)16(21)22-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3.
What are the key properties of benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate?
benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-diazo-7-methyl-3-oxospiro[3.4]octane-8-carboxylate is sourced from PubChem (CID 142727519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).