benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate

C13H16N2O3S — CID 123460651

IUPACbenzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate
SMILESNS1(=O)=CC2(CN(C(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C13H16N2O3S/c14-19(17)9-13(10-19)7-15(8-13)12(16)18-6-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H2,14,17)
InChIKeyVOEBEFDHNXVGTO-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.60
Rot. Bonds2

About benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate

benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate (PubChem CID 123460651) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate
PubChem CID123460651
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namebenzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate
SMILESNS1(=O)=CC2(CN(C(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C13H16N2O3S/c14-19(17)9-13(10-19)7-15(8-13)12(16)18-6-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H2,14,17)
InChIKeyVOEBEFDHNXVGTO-UHFFFAOYSA-N
XLogP0.60
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
5-(hydroxymethyl)-3-phenylmethoxycarbonyl-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167730341
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate?
The IUPAC name of benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate (CID 123460651) is benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate.
What is the SMILES notation for benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate?
The canonical SMILES for benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate is NS1(=O)=CC2(CN(C(=O)OCc3ccccc3)C2)C1.
What is the InChIKey of benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate?
The InChIKey is VOEBEFDHNXVGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-19(17)9-13(10-19)7-15(8-13)12(16)18-6-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H2,14,17).
What are the key properties of benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate?
benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-2-oxo-2λ6-thia-6-azaspiro[3.3]hept-2-ene-6-carboxylate is sourced from PubChem (CID 123460651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).