[(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone

C21H29NO2 — CID 124736634

IUPAC[(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone
SMILESCC[C@@H]1C[C@H](C(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@H]32)CCO1
InChIInChI=1S/C21H29NO2/c1-2-17-13-16(11-12-24-17)21(23)22-14-19(15-7-4-3-5-8-15)18-9-6-10-20(18)22/h3-5,7-8,16-20H,2,6,9-14H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyPBEZGNOLFGAORV-LASHMREHSA-N
MW327.47 g/mol
LogP3.99
Rot. Bonds3

About [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone

[(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone (PubChem CID 124736634) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone.

Molecular Properties

Compound Name[(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone
PubChem CID124736634
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name[(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone
SMILESCC[C@@H]1C[C@H](C(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@H]32)CCO1
InChIInChI=1S/C21H29NO2/c1-2-17-13-16(11-12-24-17)21(23)22-14-19(15-7-4-3-5-8-15)18-9-6-10-20(18)22/h3-5,7-8,16-20H,2,6,9-14H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyPBEZGNOLFGAORV-LASHMREHSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone with MolForge

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Related Compounds

(3-phenyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-(thian-4-yl)methanone
CID 166224667
1-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
CID 110124552
3-[2-oxo-2-(3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)ethyl]-3H-2-benzofuran-1-one
CID 154836298
4-methyl-7-(3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl)-1H-quinolin-2-one
CID 154837875
[(1S,3R)-3-aminocyclohexyl]-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 125135133
[(4S,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-morpholin-3-yl]methanone
CID 143724846
[(2R)-2-ethylpiperidin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 124714524
[(3R,4R)-1-[(2-ethyloxan-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769375
cyclobutyl-(2-phenyl-1,3-oxazolidin-3-yl)methanone
CID 110740343
(3-aminocyclohexyl)-(2-ethylmorpholin-4-yl)methanone;hydrochloride
CID 119703676
cyclobutyl-[(1S,4S)-5-[(1S,2S)-2-phenylcyclopropanecarbonyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]methanone
CID 171679767
1-(2-ethyloxan-4-yl)butan-1-one
CID 83047852

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone?
The IUPAC name of [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone (CID 124736634) is [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone.
What is the SMILES notation for [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone?
The canonical SMILES for [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone is CC[C@@H]1C[C@H](C(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@H]32)CCO1.
What is the InChIKey of [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone?
The InChIKey is PBEZGNOLFGAORV-LASHMREHSA-N. The full InChI is InChI=1S/C21H29NO2/c1-2-17-13-16(11-12-24-17)21(23)22-14-19(15-7-4-3-5-8-15)18-9-6-10-20(18)22/h3-5,7-8,16-20H,2,6,9-14H2,1H3/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone?
[(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone has a molecular weight of 327.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6aR)-3-phenyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[(2R,4R)-2-ethyloxan-4-yl]methanone is sourced from PubChem (CID 124736634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).