(3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C18H18FN3O5 — CID 139599744

IUPAC(3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CCc1nc(-c2ccccc2F)no1)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H18FN3O5/c19-13-4-2-1-3-12(13)16-20-14(27-21-16)5-6-15(23)22-7-11-8-26-10-18(11,9-22)17(24)25/h1-4,11H,5-10H2,(H,24,25)/t11-,18-/m1/s1
InChIKeyIGLIBVXEKGEION-ADLMAVQZSA-N
MW375.36 g/mol
LogP1.37
Rot. Bonds5

About (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 139599744) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID139599744
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name(3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(CCc1nc(-c2ccccc2F)no1)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H18FN3O5/c19-13-4-2-1-3-12(13)16-20-14(27-21-16)5-6-15(23)22-7-11-8-26-10-18(11,9-22)17(24)25/h1-4,11H,5-10H2,(H,24,25)/t11-,18-/m1/s1
InChIKeyIGLIBVXEKGEION-ADLMAVQZSA-N
XLogP1.37
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

methyl (3aS,6aS)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162635354
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 70788558
(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806566
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 135087941
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 126436182
(3aR,6aR)-5-[4-(4-chlorophenyl)butanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138810387
(3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683373
(3aS,7aS)-2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627864
1-(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 170506769
N-benzyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330717
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115080371

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 139599744) is (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is O=C(CCc1nc(-c2ccccc2F)no1)N1C[C@@H]2COC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is IGLIBVXEKGEION-ADLMAVQZSA-N. The full InChI is InChI=1S/C18H18FN3O5/c19-13-4-2-1-3-12(13)16-20-14(27-21-16)5-6-15(23)22-7-11-8-26-10-18(11,9-22)17(24)25/h1-4,11H,5-10H2,(H,24,25)/t11-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 375.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 139599744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).