[(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C27H36N2O3 — CID 69369324

IUPAC[(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC[C@@H](CN1CCCC1)c1cccnc1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H36N2O3/c30-26(27(31,24-11-3-1-4-12-24)25-13-5-2-6-14-25)32-19-15-23(21-29-17-7-8-18-29)22-10-9-16-28-20-22/h1,3-4,9-12,16,20,23,25,31H,2,5-8,13-15,17-19,21H2/t23-,27?/m0/s1
InChIKeyUXMDAPCMJHOGKX-DCCUJTHKSA-N
MW436.60 g/mol
LogP4.66
Rot. Bonds9

About [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 69369324) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID69369324
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name[(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC[C@@H](CN1CCCC1)c1cccnc1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H36N2O3/c30-26(27(31,24-11-3-1-4-12-24)25-13-5-2-6-14-25)32-19-15-23(21-29-17-7-8-18-29)22-10-9-16-28-20-22/h1,3-4,9-12,16,20,23,25,31H,2,5-8,13-15,17-19,21H2/t23-,27?/m0/s1
InChIKeyUXMDAPCMJHOGKX-DCCUJTHKSA-N
XLogP4.66
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
[3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70594500
methyl 3-piperidin-1-yl-2-pyridin-3-ylpropanoate
CID 117241306
[(3R)-3-(pyrazin-2-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-hydroxy-2,2-diphenylacetate
CID 69371053
[(1R)-1-(1,2-oxazol-3-yl)-4-piperidin-1-ylbutyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370161
[(2R)-2-(1,2-oxazol-3-ylmethyl)-4-pyrrolidin-1-ylbutyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69371283
[(1R)-2-(pyridin-3-ylmethyl)-2-azabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 68949293
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
[3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69369422
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
[3-[(3R)-piperidin-3-yl]-2-pyrazin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69371647
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 69369324) is [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(OCC[C@@H](CN1CCCC1)c1cccnc1)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is UXMDAPCMJHOGKX-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H36N2O3/c30-26(27(31,24-11-3-1-4-12-24)25-13-5-2-6-14-25)32-19-15-23(21-29-17-7-8-18-29)22-10-9-16-28-20-22/h1,3-4,9-12,16,20,23,25,31H,2,5-8,13-15,17-19,21H2/t23-,27?/m0/s1.
What are the key properties of [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 436.60 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69369324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).