tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate

C21H27N3O3 — CID 22975789

IUPACtert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
SMILES[H]/N=C(\N)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)CC2=O)cc1
InChIInChI=1S/C21H27N3O3/c1-20(2,3)27-19(26)24-10-8-21(9-11-24)12-16(17(25)13-21)14-4-6-15(7-5-14)18(22)23/h4-7,12H,8-11,13H2,1-3H3,(H3,22,23)
InChIKeyQTZUKKNXRZQFFD-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 22975789) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID22975789
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate
SMILES[H]/N=C(\N)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)CC2=O)cc1
InChIInChI=1S/C21H27N3O3/c1-20(2,3)27-19(26)24-10-8-21(9-11-24)12-16(17(25)13-21)14-4-6-15(7-5-14)18(22)23/h4-7,12H,8-11,13H2,1-3H3,(H3,22,23)
InChIKeyQTZUKKNXRZQFFD-UHFFFAOYSA-N
XLogP3.34
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate (CID 22975789) is tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate is [H]/N=C(\N)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)CC2=O)cc1.
What is the InChIKey of tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is QTZUKKNXRZQFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-20(2,3)27-19(26)24-10-8-21(9-11-24)12-16(17(25)13-21)14-4-6-15(7-5-14)18(22)23/h4-7,12H,8-11,13H2,1-3H3,(H3,22,23).
What are the key properties of tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-carbamimidoylphenyl)-2-oxo-8-azaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 22975789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).