5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid

C16H21NO4 — CID 120822361

IUPAC5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CC3CCCCC3C2)cc1C(=O)O
InChIInChI=1S/C16H21NO4/c1-2-13-12(16(19)20)7-14(21-13)15(18)17-8-10-5-3-4-6-11(10)9-17/h7,10-11H,2-6,8-9H2,1H3,(H,19,20)
InChIKeyZTPAVLMGKYBUPK-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.80
Rot. Bonds3

About 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid

5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid (PubChem CID 120822361) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
PubChem CID120822361
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CC3CCCCC3C2)cc1C(=O)O
InChIInChI=1S/C16H21NO4/c1-2-13-12(16(19)20)7-14(21-13)15(18)17-8-10-5-3-4-6-11(10)9-17/h7,10-11H,2-6,8-9H2,1H3,(H,19,20)
InChIKeyZTPAVLMGKYBUPK-UHFFFAOYSA-N
XLogP2.80
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid with MolForge

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Related Compounds

5-(4-acetylpiperazine-1-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120820566
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(5-ethyl-4-methylfuran-2-yl)methanone
CID 84588429
2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid
CID 120822394
5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821324
5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120821924
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-ethyl-4-hydroxypiperidine-1-carbonyl)furan-3-carboxylic acid
CID 120822043
2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid
CID 120821164
2-ethyl-5-[2-(2-methylpropyl)piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120822409
5-[3-(butylcarbamoyl)piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821560
2-ethyl-5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)furan-3-carboxylic acid
CID 120820891

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid (CID 120822361) is 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)N2CC3CCCCC3C2)cc1C(=O)O.
What is the InChIKey of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid?
The InChIKey is ZTPAVLMGKYBUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-13-12(16(19)20)7-14(21-13)15(18)17-8-10-5-3-4-6-11(10)9-17/h7,10-11H,2-6,8-9H2,1H3,(H,19,20).
What are the key properties of 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid?
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120822361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).