1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone

C16H20FNO2 — CID 110096901

IUPAC1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1C[C@H]2CC[C@H](Cc3cccc(F)c3)[C@H]2C1
InChIInChI=1S/C16H20FNO2/c17-14-3-1-2-11(7-14)6-12-4-5-13-8-18(9-15(12)13)16(20)10-19/h1-3,7,12-13,15,19H,4-6,8-10H2/t12-,13-,15-/m1/s1
InChIKeyGAIDACPZPGSZIW-UMVBOHGHSA-N
MW277.34 g/mol
LogP1.85
Rot. Bonds3

About 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone

1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone (PubChem CID 110096901) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone
PubChem CID110096901
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone
SMILESO=C(CO)N1C[C@H]2CC[C@H](Cc3cccc(F)c3)[C@H]2C1
InChIInChI=1S/C16H20FNO2/c17-14-3-1-2-11(7-14)6-12-4-5-13-8-18(9-15(12)13)16(20)10-19/h1-3,7,12-13,15,19H,4-6,8-10H2/t12-,13-,15-/m1/s1
InChIKeyGAIDACPZPGSZIW-UMVBOHGHSA-N
XLogP1.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone with MolForge

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Related Compounds

[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone
CID 110138743
1-[(3aR,4R,6aS)-4-[(3-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 155983177
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 131656654
1-[(2R)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-methoxyethanone
CID 124952778
2-(cyclopropylmethylamino)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119736883
2-(3-fluorophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81209303
1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene
CID 167784424
3-[(3-fluorophenyl)methyl]oxan-4-ol
CID 71649867
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452
7-(2-cyclopropylacetyl)-1-[(3-fluorophenyl)methyl]-4,5,5a,6,8,8a-hexahydro-3H-pyrrolo[3,4-b]azepin-2-one
CID 171144492
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone (CID 110096901) is 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone is O=C(CO)N1C[C@H]2CC[C@H](Cc3cccc(F)c3)[C@H]2C1.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone?
The InChIKey is GAIDACPZPGSZIW-UMVBOHGHSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-14-3-1-2-11(7-14)6-12-4-5-13-8-18(9-15(12)13)16(20)10-19/h1-3,7,12-13,15,19H,4-6,8-10H2/t12-,13-,15-/m1/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone?
1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone has a molecular weight of 277.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 110096901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).