2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone

C28H28FNO3 — CID 118981672

IUPAC2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3ccc(F)cc3)C[C@H]2C1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28FNO3/c29-24-8-12-26(13-9-24)33-27-14-22-16-30(17-23(22)15-27)18-28(31)21-6-10-25(11-7-21)32-19-20-4-2-1-3-5-20/h1-13,22-23,27H,14-19H2/t22-,23+,27?
InChIKeyVNZFEHUSZHNWTF-APBVPVKBSA-N
MW445.53 g/mol
LogP5.38
Rot. Bonds8

About 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone

2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone (PubChem CID 118981672) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
PubChem CID118981672
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Name2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
SMILESO=C(CN1C[C@H]2CC(Oc3ccc(F)cc3)C[C@H]2C1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28FNO3/c29-24-8-12-26(13-9-24)33-27-14-22-16-30(17-23(22)15-27)18-28(31)21-6-10-25(11-7-21)32-19-20-4-2-1-3-5-20/h1-13,22-23,27H,14-19H2/t22-,23+,27?
InChIKeyVNZFEHUSZHNWTF-APBVPVKBSA-N
XLogP5.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-[(3aR,6aS)-5-(4-methoxyphenyl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;4-[2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-methoxyethyl]phenol;2-[(3aR,6aS)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone;2-[(3aR,6aS)-5-phenylsulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 157202129
2-(3-methylpiperidin-1-yl)-1-(4-phenylmethoxyphenyl)ethanone
CID 82051816
4-[2-[(3aS,6aR)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;benzyl (3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;2-bromo-1-(4-hydroxyphenyl)ethanone;methane
CID 161329045
(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134450604
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
1-(3-bromocyclobutyl)oxy-4-phenylmethoxybenzene
CID 66346512
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
[2-(4-fluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625196
4-phenylmethoxybenzoyl fluoride
CID 154719359
1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone
CID 18792641
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 120656242
4-phenylmethoxybenzoic acid
CID 68896574

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone (CID 118981672) is 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone is O=C(CN1C[C@H]2CC(Oc3ccc(F)cc3)C[C@H]2C1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone?
The InChIKey is VNZFEHUSZHNWTF-APBVPVKBSA-N. The full InChI is InChI=1S/C28H28FNO3/c29-24-8-12-26(13-9-24)33-27-14-22-16-30(17-23(22)15-27)18-28(31)21-6-10-25(11-7-21)32-19-20-4-2-1-3-5-20/h1-13,22-23,27H,14-19H2/t22-,23+,27?.
What are the key properties of 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone?
2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone has a molecular weight of 445.53 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 118981672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).