[3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C25H31NO3 — CID 70594500

IUPAC[3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(Oc1cccc(CN2CCCC2)c1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C25H31NO3/c27-24(29-23-15-9-10-20(18-23)19-26-16-7-8-17-26)25(28,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1,3-4,9-12,15,18,22,28H,2,5-8,13-14,16-17,19H2
InChIKeyHZEAISBCLGSEBQ-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.66
Rot. Bonds6

About [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 70594500) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID70594500
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name[3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(Oc1cccc(CN2CCCC2)c1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C25H31NO3/c27-24(29-23-15-9-10-20(18-23)19-26-16-7-8-17-26)25(28,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1,3-4,9-12,15,18,22,28H,2,5-8,13-14,16-17,19H2
InChIKeyHZEAISBCLGSEBQ-UHFFFAOYSA-N
XLogP4.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11582875
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
diphenyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanol;oxalic acid
CID 163328691
[3-(piperidin-1-ylmethyl)phenyl] N,N-diethylcarbamate
CID 10924256
[3-(pyrrolidin-1-ylmethyl)phenyl] 3-oxobutanoate
CID 67782221
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
[(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69369324
N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2-cyclohexyl-2-hydroxy-2-(4-phenoxyphenyl)acetamide
CID 11755574
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 11532129
N-[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 68905775

Frequently Asked Questions

What is the IUPAC name of [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 70594500) is [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(Oc1cccc(CN2CCCC2)c1)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is HZEAISBCLGSEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c27-24(29-23-15-9-10-20(18-23)19-26-16-7-8-17-26)25(28,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1,3-4,9-12,15,18,22,28H,2,5-8,13-14,16-17,19H2.
What are the key properties of [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 393.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 70594500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).