ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate

C16H17N3O5 — CID 95988604

IUPACethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate
SMILESCCOC(=O)C1=NNC[C@]12CC(=O)N(c1cccc(OC)c1)C2=O
InChIInChI=1S/C16H17N3O5/c1-3-24-14(21)13-16(9-17-18-13)8-12(20)19(15(16)22)10-5-4-6-11(7-10)23-2/h4-7,17H,3,8-9H2,1-2H3/t16-/m1/s1
InChIKeyHRBFOXBAHYQZCN-MRXNPFEDSA-N
MW331.33 g/mol
LogP0.47
Rot. Bonds4

About ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate

ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate (PubChem CID 95988604) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate
PubChem CID95988604
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Nameethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate
SMILESCCOC(=O)C1=NNC[C@]12CC(=O)N(c1cccc(OC)c1)C2=O
InChIInChI=1S/C16H17N3O5/c1-3-24-14(21)13-16(9-17-18-13)8-12(20)19(15(16)22)10-5-4-6-11(7-10)23-2/h4-7,17H,3,8-9H2,1-2H3/t16-/m1/s1
InChIKeyHRBFOXBAHYQZCN-MRXNPFEDSA-N
XLogP0.47
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate?
The IUPAC name of ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate (CID 95988604) is ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate.
What is the SMILES notation for ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate?
The canonical SMILES for ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate is CCOC(=O)C1=NNC[C@]12CC(=O)N(c1cccc(OC)c1)C2=O.
What is the InChIKey of ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate?
The InChIKey is HRBFOXBAHYQZCN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-3-24-14(21)13-16(9-17-18-13)8-12(20)19(15(16)22)10-5-4-6-11(7-10)23-2/h4-7,17H,3,8-9H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate?
ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate is sourced from PubChem (CID 95988604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).