[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone

C18H22FNO3 — CID 157018020

IUPAC[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
SMILESCOC[C@@]12COC[C@@H]1CN(C(=O)C1(c3ccccc3F)CC1)C2
InChIInChI=1S/C18H22FNO3/c1-22-11-17-10-20(8-13(17)9-23-12-17)16(21)18(6-7-18)14-4-2-3-5-15(14)19/h2-5,13H,6-12H2,1H3/t13-,17-/m0/s1
InChIKeyWJMVZSWEGLKKBS-GUYCJALGSA-N
MW319.38 g/mol
LogP1.98
Rot. Bonds4

About [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone

[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone (PubChem CID 157018020) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
PubChem CID157018020
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
SMILESCOC[C@@]12COC[C@@H]1CN(C(=O)C1(c3ccccc3F)CC1)C2
InChIInChI=1S/C18H22FNO3/c1-22-11-17-10-20(8-13(17)9-23-12-17)16(21)18(6-7-18)14-4-2-3-5-15(14)19/h2-5,13H,6-12H2,1H3/t13-,17-/m0/s1
InChIKeyWJMVZSWEGLKKBS-GUYCJALGSA-N
XLogP1.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone with MolForge

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Related Compounds

[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-fluoro-2-pyridinyl)methanone
CID 157018225
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 157018312
[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 162630615
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 157011056
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 162637297
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 124589951
1-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(4-ethoxyphenyl)propan-1-one
CID 124799034
[1-(2-fluorophenyl)cyclopropyl]-(2-methylmorpholin-4-yl)methanone
CID 110631401
(3aR,6aS)-3a-(methoxymethyl)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124797045
N-[[(3aS,6aR)-5-[2-(2-fluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 97420583
methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate
CID 162634651

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone (CID 157018020) is [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone is COC[C@@]12COC[C@@H]1CN(C(=O)C1(c3ccccc3F)CC1)C2.
What is the InChIKey of [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
The InChIKey is WJMVZSWEGLKKBS-GUYCJALGSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-22-11-17-10-20(8-13(17)9-23-12-17)16(21)18(6-7-18)14-4-2-3-5-15(14)19/h2-5,13H,6-12H2,1H3/t13-,17-/m0/s1.
What are the key properties of [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone?
[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone has a molecular weight of 319.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 157018020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).