[3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

C25H33N3O3 — CID 69369422

IUPAC[3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(C[C@H]1CCCNC1)c1cncnc1)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H33N3O3/c29-24(25(30,23-10-4-5-11-23)22-8-2-1-3-9-22)31-17-20(21-15-27-18-28-16-21)13-19-7-6-12-26-14-19/h1-3,8-9,15-16,18-20,23,26,30H,4-7,10-14,17H2/t19-,20?,25?/m1/s1
InChIKeyTZKDPIVPZHQQJQ-USEFPYCQSA-N
MW423.56 g/mol
LogP3.57
Rot. Bonds8

About [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

[3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 69369422) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID69369422
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name[3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(C[C@H]1CCCNC1)c1cncnc1)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H33N3O3/c29-24(25(30,23-10-4-5-11-23)22-8-2-1-3-9-22)31-17-20(21-15-27-18-28-16-21)13-19-7-6-12-26-14-19/h1-3,8-9,15-16,18-20,23,26,30H,4-7,10-14,17H2/t19-,20?,25?/m1/s1
InChIKeyTZKDPIVPZHQQJQ-USEFPYCQSA-N
XLogP3.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

[3-[(3R)-piperidin-3-yl]-2-pyrazin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69371647
(4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69370425
piperidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 134123321
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
[3-[(3R)-piperidin-3-yl]-2-pyridin-4-ylpropyl] 9-hydroxyfluorene-9-carboxylate
CID 69369941
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
[(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69369324
(3-piperidin-4-yl-2-pyrazin-2-ylpropyl) 2-hydroxy-2,2-diphenylacetate
CID 69370169
(4-piperidin-4-yl-2-pyridin-3-ylbutyl) 2-hydroxy-2,2-diphenylacetate
CID 69370141
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
2-pyrimidin-5-yl-3-pyrrolidin-3-ylpropanoic acid
CID 129285768
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589

Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 69369422) is [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is O=C(OCC(C[C@H]1CCCNC1)c1cncnc1)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is TZKDPIVPZHQQJQ-USEFPYCQSA-N. The full InChI is InChI=1S/C25H33N3O3/c29-24(25(30,23-10-4-5-11-23)22-8-2-1-3-9-22)31-17-20(21-15-27-18-28-16-21)13-19-7-6-12-26-14-19/h1-3,8-9,15-16,18-20,23,26,30H,4-7,10-14,17H2/t19-,20?,25?/m1/s1.
What are the key properties of [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 423.56 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69369422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).