[2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate

C22H33NO3 — CID 21330414

IUPAC[2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate
SMILESCCC1(C)CC(OC(=O)c2ccccc2)C(C)C(C)(CC)N1CC1CO1
InChIInChI=1S/C22H33NO3/c1-6-21(4)13-19(26-20(24)17-11-9-8-10-12-17)16(3)22(5,7-2)23(21)14-18-15-25-18/h8-12,16,18-19H,6-7,13-15H2,1-5H3
InChIKeyCDPXKUHDVUGJMH-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.29
Rot. Bonds6

About [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate

[2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate (PubChem CID 21330414) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate
PubChem CID21330414
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name[2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate
SMILESCCC1(C)CC(OC(=O)c2ccccc2)C(C)C(C)(CC)N1CC1CO1
InChIInChI=1S/C22H33NO3/c1-6-21(4)13-19(26-20(24)17-11-9-8-10-12-17)16(3)22(5,7-2)23(21)14-18-15-25-18/h8-12,16,18-19H,6-7,13-15H2,1-5H3
InChIKeyCDPXKUHDVUGJMH-UHFFFAOYSA-N
XLogP4.29
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(6-ethyl-1,2,3,6-tetramethyl-2-phenylpiperidin-4-yl) benzoate
CID 21330442
[(4R,5S)-2,2-dimethyl-5-(piperidin-1-ylmethyl)oxan-4-yl] benzoate
CID 1400019
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid
CID 141020106
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
bis[2,6-diethyl-2,3,6-trimethyl-1-(2-phenylethoxy)piperidin-4-yl] but-2-enedioate
CID 91158379
[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
CID 146435073
[1-benzyl-2,6-dimethyl-2,6-bis(2-methylpropyl)-3-propan-2-ylpiperidin-4-yl] benzoate
CID 21330440
2,2,6,6-tetramethyl-1-(oxiran-2-ylmethyl)-4-phenoxypiperidine
CID 57288777
[(2S,3R,4R)-4-acetyloxy-2-ethyl-3-methyloxolan-2-yl]methyl benzoate
CID 59509731

Frequently Asked Questions

What is the IUPAC name of [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate?
The IUPAC name of [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate (CID 21330414) is [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate.
What is the SMILES notation for [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate?
The canonical SMILES for [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate is CCC1(C)CC(OC(=O)c2ccccc2)C(C)C(C)(CC)N1CC1CO1.
What is the InChIKey of [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate?
The InChIKey is CDPXKUHDVUGJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-6-21(4)13-19(26-20(24)17-11-9-8-10-12-17)16(3)22(5,7-2)23(21)14-18-15-25-18/h8-12,16,18-19H,6-7,13-15H2,1-5H3.
What are the key properties of [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate?
[2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate has a molecular weight of 359.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diethyl-2,3,6-trimethyl-1-(oxiran-2-ylmethyl)piperidin-4-yl] benzoate is sourced from PubChem (CID 21330414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).