methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate

C15H16ClNO3 — CID 58938993

IUPACmethyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(CC(c3cccc(Cl)c3)=NO2)C1
InChIInChI=1S/C15H16ClNO3/c1-19-14(18)11-5-6-15(8-11)9-13(17-20-15)10-3-2-4-12(16)7-10/h2-4,7,11H,5-6,8-9H2,1H3/t11-,15-/m0/s1
InChIKeyDOWZICVZZHSNHH-NHYWBVRUSA-N
MW293.75 g/mol
LogP3.18
Rot. Bonds2

About methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate

methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate (PubChem CID 58938993) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate
PubChem CID58938993
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Namemethyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]2(CC(c3cccc(Cl)c3)=NO2)C1
InChIInChI=1S/C15H16ClNO3/c1-19-14(18)11-5-6-15(8-11)9-13(17-20-15)10-3-2-4-12(16)7-10/h2-4,7,11H,5-6,8-9H2,1H3/t11-,15-/m0/s1
InChIKeyDOWZICVZZHSNHH-NHYWBVRUSA-N
XLogP3.18
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate?
The IUPAC name of methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate (CID 58938993) is methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate.
What is the SMILES notation for methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate?
The canonical SMILES for methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate is COC(=O)[C@H]1CC[C@@]2(CC(c3cccc(Cl)c3)=NO2)C1.
What is the InChIKey of methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate?
The InChIKey is DOWZICVZZHSNHH-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-19-14(18)11-5-6-15(8-11)9-13(17-20-15)10-3-2-4-12(16)7-10/h2-4,7,11H,5-6,8-9H2,1H3/t11-,15-/m0/s1.
What are the key properties of methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate?
methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S)-3-(3-chlorophenyl)-1-oxa-2-azaspiro[4.4]non-2-ene-8-carboxylate is sourced from PubChem (CID 58938993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).