5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid

C13H15NO4 — CID 104607794

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C13H15NO4/c15-12(11-4-10(7-18-11)13(16)17)14-5-8-2-1-3-9(8)6-14/h4,7-9H,1-3,5-6H2,(H,16,17)
InChIKeyMYOCFYCALAPETG-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.85
Rot. Bonds2

About 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid (PubChem CID 104607794) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid
PubChem CID104607794
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C13H15NO4/c15-12(11-4-10(7-18-11)13(16)17)14-5-8-2-1-3-9(8)6-14/h4,7-9H,1-3,5-6H2,(H,16,17)
InChIKeyMYOCFYCALAPETG-UHFFFAOYSA-N
XLogP1.85
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid with MolForge

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Related Compounds

5-(3,5-dimethylpiperidine-1-carbonyl)furan-3-carboxylic acid
CID 104607104
5-(3,4,5-trimethylpiperazine-1-carbonyl)furan-3-carboxylic acid
CID 114539304
5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid
CID 124595190
5-(4-methylpiperazine-1-carbonyl)furan-3-carboxylic acid
CID 104606942
5-(3-propan-2-ylpyrrolidine-1-carbonyl)furan-3-carboxylic acid
CID 104607879
5-(4-tert-butylazepane-1-carbonyl)furan-3-carboxylic acid
CID 104607642
5-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)furan-3-carboxylic acid
CID 104607770
5-(1,4-thiazepane-4-carbonyl)furan-3-carboxylic acid
CID 104607264
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)furan-3-carboxylic acid
CID 113432299
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
5-(2-ethylmorpholine-4-carbonyl)furan-3-carboxylic acid
CID 113432240
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718

Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid (CID 104607794) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid is O=C(O)c1coc(C(=O)N2CC3CCCC3C2)c1.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid?
The InChIKey is MYOCFYCALAPETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(11-4-10(7-18-11)13(16)17)14-5-8-2-1-3-9(8)6-14/h4,7-9H,1-3,5-6H2,(H,16,17).
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid is sourced from PubChem (CID 104607794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).