3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one

C28H37NO3 — CID 118659689

IUPAC3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)OC1=O
InChIInChI=1S/C28H37NO3/c1-3-27(4-2)21-25(32-26(27)30)17-20-29-18-15-24(16-19-29)28(31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,24-25,31H,3-4,15-21H2,1-2H3
InChIKeyOPJQDMOEJWGHBK-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.15
Rot. Bonds8

About 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one

3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one (PubChem CID 118659689) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one
PubChem CID118659689
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)OC1=O
InChIInChI=1S/C28H37NO3/c1-3-27(4-2)21-25(32-26(27)30)17-20-29-18-15-24(16-19-29)28(31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,24-25,31H,3-4,15-21H2,1-2H3
InChIKeyOPJQDMOEJWGHBK-UHFFFAOYSA-N
XLogP5.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one (CID 118659689) is 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one?
The InChIKey is OPJQDMOEJWGHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3/c1-3-27(4-2)21-25(32-26(27)30)17-20-29-18-15-24(16-19-29)28(31,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,24-25,31H,3-4,15-21H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one?
3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one has a molecular weight of 435.61 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 118659689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).