ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

C18H19ClN2O3 — CID 56644863

IUPACethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CC(C#Cc1cccc(Cl)c1)=NO2
InChIInChI=1S/C18H19ClN2O3/c1-2-23-17(22)21-10-8-18(9-11-21)13-16(20-24-18)7-6-14-4-3-5-15(19)12-14/h3-5,12H,2,8-11,13H2,1H3
InChIKeyNPVZQFQLCPNEPG-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.46
Rot. Bonds1

About ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 56644863) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID56644863
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Nameethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CC(C#Cc1cccc(Cl)c1)=NO2
InChIInChI=1S/C18H19ClN2O3/c1-2-23-17(22)21-10-8-18(9-11-21)13-16(20-24-18)7-6-14-4-3-5-15(19)12-14/h3-5,12H,2,8-11,13H2,1H3
InChIKeyNPVZQFQLCPNEPG-UHFFFAOYSA-N
XLogP3.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (CID 56644863) is ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is CCOC(=O)N1CCC2(CC1)CC(C#Cc1cccc(Cl)c1)=NO2.
What is the InChIKey of ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is NPVZQFQLCPNEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-2-23-17(22)21-10-8-18(9-11-21)13-16(20-24-18)7-6-14-4-3-5-15(19)12-14/h3-5,12H,2,8-11,13H2,1H3.
What are the key properties of ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 56644863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).