benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate

C18H21NO3 — CID 23435732

IUPACbenzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate
SMILESO=C1C=CC2(CC1)CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C18H21NO3/c20-16-6-8-18(9-7-16)10-12-19(13-11-18)17(21)22-14-15-4-2-1-3-5-15/h1-6,8H,7,9-14H2
InChIKeyGZXUPVALIYWMTB-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.32
Rot. Bonds2

About benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate

benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate (PubChem CID 23435732) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate
PubChem CID23435732
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namebenzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate
SMILESO=C1C=CC2(CC1)CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C18H21NO3/c20-16-6-8-18(9-7-16)10-12-19(13-11-18)17(21)22-14-15-4-2-1-3-5-15/h1-6,8H,7,9-14H2
InChIKeyGZXUPVALIYWMTB-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate?
The IUPAC name of benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate (CID 23435732) is benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate.
What is the SMILES notation for benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate?
The canonical SMILES for benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate is O=C1C=CC2(CC1)CCN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate?
The InChIKey is GZXUPVALIYWMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-16-6-8-18(9-7-16)10-12-19(13-11-18)17(21)22-14-15-4-2-1-3-5-15/h1-6,8H,7,9-14H2.
What are the key properties of benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate?
benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-oxo-3-azaspiro[5.5]undec-10-ene-3-carboxylate is sourced from PubChem (CID 23435732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).