5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid

C18H23NO4 — CID 129465623

IUPAC5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CCC[C@@]3(CC=CCC3)C2)cc1C(=O)O
InChIInChI=1S/C18H23NO4/c1-2-14-13(17(21)22)11-15(23-14)16(20)19-10-6-9-18(12-19)7-4-3-5-8-18/h3-4,11H,2,5-10,12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyBLZSPPVJKJFNPH-SFHVURJKSA-N
MW317.39 g/mol
LogP3.50
Rot. Bonds3

About 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid

5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 129465623) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid
PubChem CID129465623
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CCC[C@@]3(CC=CCC3)C2)cc1C(=O)O
InChIInChI=1S/C18H23NO4/c1-2-14-13(17(21)22)11-15(23-14)16(20)19-10-6-9-18(12-19)7-4-3-5-8-18/h3-4,11H,2,5-10,12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyBLZSPPVJKJFNPH-SFHVURJKSA-N
XLogP3.50
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-5-(4-ethyl-4-hydroxypiperidine-1-carbonyl)furan-3-carboxylic acid
CID 120822043
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822361
2-ethyl-5-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)furan-3-carboxylic acid
CID 120822739
2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid
CID 120821164
6-(2-azaspiro[5.5]undec-9-ene-2-carbonyl)pyridine-2-carboxylic acid
CID 119185414
5-[3-(butanoylamino)piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821552
5-[3-[(2,2-dimethylpropanoylamino)methyl]piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821755
2-ethyl-5-[4-(2-methylphenyl)piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120821717
5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821324
1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 99808117
2-ethyl-5-(2-thiophen-2-ylmorpholine-4-carbonyl)furan-3-carboxylic acid
CID 120822318
5-(3,5-dimethylmorpholine-4-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822008

Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid (CID 129465623) is 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)N2CCC[C@@]3(CC=CCC3)C2)cc1C(=O)O.
What is the InChIKey of 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is BLZSPPVJKJFNPH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-14-13(17(21)22)11-15(23-14)16(20)19-10-6-9-18(12-19)7-4-3-5-8-18/h3-4,11H,2,5-10,12H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid?
5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 129465623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).