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

C19H25FN2O2 — CID 97459004

IUPAC[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CCOCC1
InChIInChI=1S/C19H25FN2O2/c20-16-3-1-15(2-4-16)19(23)22-10-6-17-18(22)5-9-21(17)13-14-7-11-24-12-8-14/h1-4,14,17-18H,5-13H2/t17-,18+/m0/s1
InChIKeyKFFXDRPFTHOQQR-ZWKOTPCHSA-N
MW332.42 g/mol
LogP2.54
Rot. Bonds3

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

[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone (PubChem CID 97459004) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 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]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
PubChem CID97459004
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CCOCC1
InChIInChI=1S/C19H25FN2O2/c20-16-3-1-15(2-4-16)19(23)22-10-6-17-18(22)5-9-21(17)13-14-7-11-24-12-8-14/h1-4,14,17-18H,5-13H2/t17-,18+/m0/s1
InChIKeyKFFXDRPFTHOQQR-ZWKOTPCHSA-N
XLogP2.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.54
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]-(4-fluorophenyl)methanone with MolForge

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Related Compounds

N-[(1S)-3-[(3aS,6aR)-5-(3-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]oxolane-3-carboxamide
CID 49862470
1,3,3a,4,6,6a-Hexahydrofuro[3,4-c]pyrrol-5-yl(phenyl)methanone
CID 41858
Octazamide
CID 71444241
2-Cyclopentyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46024711
2-Cyclopentyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46153052
(3,4-Difluorophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 53541325
(3aS*,6aR*)-5-(4-fluorobenzoyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
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
N-cyclopropyl-4-fluoro-N-(tetrahydro-3-furanylmethyl)benzamide
CID 60769953
3,5-difluoro-N-(1-methyl-4-piperidyl)-N-(tetrahydro-3-furanylmethyl)benzamide
CID 71836760
(3,4-Difluorophenyl){4-[(dimethylamino)methyl]-8-oxa-2-azaspiro[4.5]dec-2-yl}methanone
CID 87053373
(2,5-Difluorophenyl){4-[(dimethylamino)methyl]-8-oxa-2-azaspiro[4.5]dec-2-yl}methanone
CID 87053377

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]-(4-fluorophenyl)methanone?
The IUPAC name of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone (CID 97459004) is [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)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]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CCOCC1.
What is the InChIKey of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is KFFXDRPFTHOQQR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25FN2O2/c20-16-3-1-15(2-4-16)19(23)22-10-6-17-18(22)5-9-21(17)13-14-7-11-24-12-8-14/h1-4,14,17-18H,5-13H2/t17-,18+/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]-(4-fluorophenyl)methanone?
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 332.42 g/mol, XLogP of 2.54, 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]-(4-fluorophenyl)methanone is sourced from PubChem (CID 97459004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).