(1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate

C24H31NO3 — CID 67876077

IUPAC(1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate
SMILESCN1C(C)(C)CC(OC(=O)c2ccccc2)C(OCc2ccccc2)C1(C)C
InChIInChI=1S/C24H31NO3/c1-23(2)16-20(28-22(26)19-14-10-7-11-15-19)21(24(3,4)25(23)5)27-17-18-12-8-6-9-13-18/h6-15,20-21H,16-17H2,1-5H3
InChIKeyWWPKCOPDHVDELP-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.69
Rot. Bonds5

About (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate

(1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate (PubChem CID 67876077) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate.

Molecular Properties

Compound Name(1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate
PubChem CID67876077
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate
SMILESCN1C(C)(C)CC(OC(=O)c2ccccc2)C(OCc2ccccc2)C1(C)C
InChIInChI=1S/C24H31NO3/c1-23(2)16-20(28-22(26)19-14-10-7-11-15-19)21(24(3,4)25(23)5)27-17-18-12-8-6-9-13-18/h6-15,20-21H,16-17H2,1-5H3
InChIKeyWWPKCOPDHVDELP-UHFFFAOYSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S,5R,6R)-2,6-dimethyl-5-phenylmethoxycyclohex-3-en-1-yl] benzoate
CID 10854364
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 57333728
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684
[(1S,2S,3R,4S,5S,6R)-2-fluoro-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] benzoate
CID 11764800
[(2S,3S,5S)-6-fluoro-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 10315460
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
[1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate
CID 21330440

Frequently Asked Questions

What is the IUPAC name of (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate?
The IUPAC name of (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate (CID 67876077) is (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate.
What is the SMILES notation for (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate?
The canonical SMILES for (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate is CN1C(C)(C)CC(OC(=O)c2ccccc2)C(OCc2ccccc2)C1(C)C.
What is the InChIKey of (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate?
The InChIKey is WWPKCOPDHVDELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-23(2)16-20(28-22(26)19-14-10-7-11-15-19)21(24(3,4)25(23)5)27-17-18-12-8-6-9-13-18/h6-15,20-21H,16-17H2,1-5H3.
What are the key properties of (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate?
(1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate has a molecular weight of 381.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,6,6-pentamethyl-3-phenylmethoxypiperidin-4-yl) benzoate is sourced from PubChem (CID 67876077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).