1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone

C15H18FNO3 — CID 97369204

IUPAC1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone
SMILESC[C@@H]1C[C@H]2CN(C(=O)COc3ccc(F)cc3)C[C@H]2O1
InChIInChI=1S/C15H18FNO3/c1-10-6-11-7-17(8-14(11)20-10)15(18)9-19-13-4-2-12(16)3-5-13/h2-5,10-11,14H,6-9H2,1H3/t10-,11+,14-/m1/s1
InChIKeyKUHCONLUHAZOFY-UHIISALHSA-N
MW279.31 g/mol
LogP1.84
Rot. Bonds3

About 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone

1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 97369204) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID97369204
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone
SMILESC[C@@H]1C[C@H]2CN(C(=O)COc3ccc(F)cc3)C[C@H]2O1
InChIInChI=1S/C15H18FNO3/c1-10-6-11-7-17(8-14(11)20-10)15(18)9-19-13-4-2-12(16)3-5-13/h2-5,10-11,14H,6-9H2,1H3/t10-,11+,14-/m1/s1
InChIKeyKUHCONLUHAZOFY-UHIISALHSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone (CID 97369204) is 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone is C[C@@H]1C[C@H]2CN(C(=O)COc3ccc(F)cc3)C[C@H]2O1.
What is the InChIKey of 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is KUHCONLUHAZOFY-UHIISALHSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-10-6-11-7-17(8-14(11)20-10)15(18)9-19-13-4-2-12(16)3-5-13/h2-5,10-11,14H,6-9H2,1H3/t10-,11+,14-/m1/s1.
What are the key properties of 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone?
1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 279.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 97369204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).