(3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid

C19H22FNO5 — CID 166304224

IUPAC(3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2OCC[C@@H]2N1C(=O)[C@@H]1CCO[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C19H22FNO5/c20-13-3-1-2-11(8-13)16-9-12(4-6-25-16)18(22)21-14-5-7-26-17(14)10-15(21)19(23)24/h1-3,8,12,14-17H,4-7,9-10H2,(H,23,24)/t12-,14+,15+,16+,17+/m1/s1
InChIKeyFHWLAZGBCACOQR-VFTHGPRRSA-N
MW363.39 g/mol
LogP2.14
Rot. Bonds3

About (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid

(3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 166304224) has the molecular formula C19H22FNO5 and a molecular weight of 363.39 g/mol. Its IUPAC name is (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid
PubChem CID166304224
Molecular FormulaC19H22FNO5
Molecular Weight363.39 g/mol
Exact Mass363.15
IUPAC Name(3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2OCC[C@@H]2N1C(=O)[C@@H]1CCO[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C19H22FNO5/c20-13-3-1-2-11(8-13)16-9-12(4-6-25-16)18(22)21-14-5-7-26-17(14)10-15(21)19(23)24/h1-3,8,12,14-17H,4-7,9-10H2,(H,23,24)/t12-,14+,15+,16+,17+/m1/s1
InChIKeyFHWLAZGBCACOQR-VFTHGPRRSA-N
XLogP2.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid (CID 166304224) is (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2OCC[C@@H]2N1C(=O)[C@@H]1CCO[C@H](c2cccc(F)c2)C1.
What is the InChIKey of (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is FHWLAZGBCACOQR-VFTHGPRRSA-N. The full InChI is InChI=1S/C19H22FNO5/c20-13-3-1-2-11(8-13)16-9-12(4-6-25-16)18(22)21-14-5-7-26-17(14)10-15(21)19(23)24/h1-3,8,12,14-17H,4-7,9-10H2,(H,23,24)/t12-,14+,15+,16+,17+/m1/s1.
What are the key properties of (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid?
(3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 166304224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).