2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone

C18H25NO3 — CID 136582806

IUPAC2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone
SMILESO=C(C[C@@H]1CCCC[C@H]1O)N1CC(O)CC1c1ccccc1
InChIInChI=1S/C18H25NO3/c20-15-11-16(13-6-2-1-3-7-13)19(12-15)18(22)10-14-8-4-5-9-17(14)21/h1-3,6-7,14-17,20-21H,4-5,8-12H2/t14-,15?,16?,17+/m0/s1
InChIKeyVKCMPMONQZIIMI-ZGRYLRDCSA-N
MW303.40 g/mol
LogP2.26
Rot. Bonds3

About 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone

2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone (PubChem CID 136582806) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone
PubChem CID136582806
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone
SMILESO=C(C[C@@H]1CCCC[C@H]1O)N1CC(O)CC1c1ccccc1
InChIInChI=1S/C18H25NO3/c20-15-11-16(13-6-2-1-3-7-13)19(12-15)18(22)10-14-8-4-5-9-17(14)21/h1-3,6-7,14-17,20-21H,4-5,8-12H2/t14-,15?,16?,17+/m0/s1
InChIKeyVKCMPMONQZIIMI-ZGRYLRDCSA-N
XLogP2.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2-phenylpyrrolidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-1-one
CID 136547898
1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 129344895
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 129352286
(4-hydroxy-2-phenylpyrrolidin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 154736556
3-(2-fluorophenoxy)-1-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990138
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
1-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 100720687
1-[(2S,4R)-4-hydroxy-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(oxolan-2-yl)ethanone
CID 136588947
3-(2-fluorophenoxy)-1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 128990222
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
2-cyclopent-2-en-1-yl-1-(2-methyl-5-phenylmorpholin-4-yl)ethanone
CID 71993114
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 129491830

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone (CID 136582806) is 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone is O=C(C[C@@H]1CCCC[C@H]1O)N1CC(O)CC1c1ccccc1.
What is the InChIKey of 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone?
The InChIKey is VKCMPMONQZIIMI-ZGRYLRDCSA-N. The full InChI is InChI=1S/C18H25NO3/c20-15-11-16(13-6-2-1-3-7-13)19(12-15)18(22)10-14-8-4-5-9-17(14)21/h1-3,6-7,14-17,20-21H,4-5,8-12H2/t14-,15?,16?,17+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone?
2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone has a molecular weight of 303.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-hydroxycyclohexyl]-1-(4-hydroxy-2-phenylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 136582806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).