[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone

C20H27FN2O2 — CID 97362582

IUPAC[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)cc1F
InChIInChI=1S/C20H27FN2O2/c1-14-2-3-16(12-17(14)21)20(24)23-9-5-18-19(23)4-8-22(18)13-15-6-10-25-11-7-15/h2-3,12,15,18-19H,4-11,13H2,1H3/t18-,19+/m0/s1
InChIKeyZFNPKJYWXDCWQL-RBUKOAKNSA-N
MW346.45 g/mol
LogP2.85
Rot. Bonds3

About [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone

[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 97362582) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID97362582
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)cc1F
InChIInChI=1S/C20H27FN2O2/c1-14-2-3-16(12-17(14)21)20(24)23-9-5-18-19(23)4-8-22(18)13-15-6-10-25-11-7-15/h2-3,12,15,18-19H,4-11,13H2,1H3/t18-,19+/m0/s1
InChIKeyZFNPKJYWXDCWQL-RBUKOAKNSA-N
XLogP2.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone with MolForge

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Related Compounds

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CID 56757065
ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate
CID 57396363
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2-(3-fluoro-4-methylbenzoyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one
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1-(4-Fluorobenzoyl)-N-(3-methylbutyl)-N-(oxan-4-YL)piperidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone (CID 97362582) is [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)cc1F.
What is the InChIKey of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is ZFNPKJYWXDCWQL-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-14-2-3-16(12-17(14)21)20(24)23-9-5-18-19(23)4-8-22(18)13-15-6-10-25-11-7-15/h2-3,12,15,18-19H,4-11,13H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone?
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 346.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 97362582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).