(3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H20N2O5 — CID 120683890

IUPAC(3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1oc(-c2ccco2)nc1CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H20N2O5/c1-11-13(19-16(25-11)14-5-3-7-24-14)8-15(21)20-9-12-4-2-6-18(12,10-20)17(22)23/h3,5,7,12H,2,4,6,8-10H2,1H3,(H,22,23)/t12-,18+/m0/s1
InChIKeyBOHDFPNVHRCKSS-KPZWWZAWSA-N
MW344.37 g/mol
LogP2.50
Rot. Bonds4

About (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683890) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683890
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1oc(-c2ccco2)nc1CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H20N2O5/c1-11-13(19-16(25-11)14-5-3-7-24-14)8-15(21)20-9-12-4-2-6-18(12,10-20)17(22)23/h3,5,7,12H,2,4,6,8-10H2,1H3,(H,22,23)/t12-,18+/m0/s1
InChIKeyBOHDFPNVHRCKSS-KPZWWZAWSA-N
XLogP2.50
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3S)-1-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 99638821
(3R,4R)-4-cyclopropyl-1-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 120978114
2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119397285
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethanone;dihydrochloride
CID 119637637
2-[(2S)-1-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]piperidin-2-yl]acetamide
CID 95296870
2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]-1-(3-methyl-3,4-dihydro-2H-quinoxalin-1-yl)ethanone
CID 167782573
(3aS,6aR)-2-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682073
2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]-N-piperidin-3-ylacetamide;dihydrochloride
CID 119427221
(3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682892
2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95607255
(3aS,6aR)-2-[2-(2,5-dimethylphenyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683723
(3aS,6aR)-2-[3-(3-methylphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682246

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683890) is (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1oc(-c2ccco2)nc1CC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BOHDFPNVHRCKSS-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-11-13(19-16(25-11)14-5-3-7-24-14)8-15(21)20-9-12-4-2-6-18(12,10-20)17(22)23/h3,5,7,12H,2,4,6,8-10H2,1H3,(H,22,23)/t12-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).