2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone

C20H29NO3 — CID 111540770

IUPAC2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1(O)CCCCC1)N1CCCC1CC(O)c1ccccc1
InChIInChI=1S/C20H29NO3/c22-18(16-8-3-1-4-9-16)14-17-10-7-13-21(17)19(23)15-20(24)11-5-2-6-12-20/h1,3-4,8-9,17-18,22,24H,2,5-7,10-15H2
InChIKeyHAIPEAIIKATTIQ-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.19
Rot. Bonds5

About 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone

2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone (PubChem CID 111540770) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone
PubChem CID111540770
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC1(O)CCCCC1)N1CCCC1CC(O)c1ccccc1
InChIInChI=1S/C20H29NO3/c22-18(16-8-3-1-4-9-16)14-17-10-7-13-21(17)19(23)15-20(24)11-5-2-6-12-20/h1,3-4,8-9,17-18,22,24H,2,5-7,10-15H2
InChIKeyHAIPEAIIKATTIQ-UHFFFAOYSA-N
XLogP3.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125134386
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 111472404
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 111472289
(2R)-2-amino-1-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125118441
(4,4-difluorocyclohexyl)-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 124880408
N-[(1-ethylcyclopropyl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111841104
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 111472238
[(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-methylsulfonylcyclopropyl)methanone
CID 124734590
1,3-dithiolan-2-yl-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 124742146
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441
(3,5-difluorophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472321
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111472411

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone (CID 111540770) is 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone is O=C(CC1(O)CCCCC1)N1CCCC1CC(O)c1ccccc1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is HAIPEAIIKATTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c22-18(16-8-3-1-4-9-16)14-17-10-7-13-21(17)19(23)15-20(24)11-5-2-6-12-20/h1,3-4,8-9,17-18,22,24H,2,5-7,10-15H2.
What are the key properties of 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone?
2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 111540770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).