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

C13H15NO4 — CID 124595190

IUPAC5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)o1
InChIInChI=1S/C13H15NO4/c15-12(10-4-5-11(18-10)13(16)17)14-6-8-2-1-3-9(8)7-14/h4-5,8-9H,1-3,6-7H2,(H,16,17)/t8-,9+
InChIKeyPOMZMPXIHSPSOR-DTORHVGOSA-N
MW249.27 g/mol
LogP1.85
Rot. Bonds2

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

5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid (PubChem CID 124595190) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid
PubChem CID124595190
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)o1
InChIInChI=1S/C13H15NO4/c15-12(10-4-5-11(18-10)13(16)17)14-6-8-2-1-3-9(8)7-14/h4-5,8-9H,1-3,6-7H2,(H,16,17)/t8-,9+
InChIKeyPOMZMPXIHSPSOR-DTORHVGOSA-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

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Related Compounds

5-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl]furan-2-carboxylic acid
CID 124574603
5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574551
5-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574550
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)furan-3-carboxylic acid
CID 104607794
5-(4-propan-2-ylpiperidine-1-carbonyl)furan-2-carboxylic acid
CID 113354315
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
5-(4-ethylazepane-1-carbonyl)furan-2-carboxylic acid
CID 75356033
5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124687783
5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 167824467
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822361
[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 102554617

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid (CID 124595190) is 5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)o1.
What is the InChIKey of 5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid?
The InChIKey is POMZMPXIHSPSOR-DTORHVGOSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(10-4-5-11(18-10)13(16)17)14-6-8-2-1-3-9(8)7-14/h4-5,8-9H,1-3,6-7H2,(H,16,17)/t8-,9+.
What are the key properties of 5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid?
5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-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-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid is sourced from PubChem (CID 124595190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).