(2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one

C27H35NO3 — CID 14788306

IUPAC(2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one
SMILESC=CC[C@@H](C)C(=O)N1[C@@H](COCc2ccccc2)CCC[C@@H]1COCc1ccccc1
InChIInChI=1S/C27H35NO3/c1-3-11-22(2)27(29)28-25(20-30-18-23-12-6-4-7-13-23)16-10-17-26(28)21-31-19-24-14-8-5-9-15-24/h3-9,12-15,22,25-26H,1,10-11,16-21H2,2H3/t22-,25-,26-/m1/s1
InChIKeyJDPREDJCWQJMRY-DNRSQYFGSA-N
MW421.58 g/mol
LogP5.38
Rot. Bonds11

About (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one

(2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one (PubChem CID 14788306) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one
PubChem CID14788306
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name(2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one
SMILESC=CC[C@@H](C)C(=O)N1[C@@H](COCc2ccccc2)CCC[C@@H]1COCc1ccccc1
InChIInChI=1S/C27H35NO3/c1-3-11-22(2)27(29)28-25(20-30-18-23-12-6-4-7-13-23)16-10-17-26(28)21-31-19-24-14-8-5-9-15-24/h3-9,12-15,22,25-26H,1,10-11,16-21H2,2H3/t22-,25-,26-/m1/s1
InChIKeyJDPREDJCWQJMRY-DNRSQYFGSA-N
XLogP5.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]propan-1-one
CID 10022740
3-methyl-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10755729
(2S)-2-(phenylmethoxymethyl)-1-prop-2-enylpyrrolidine
CID 11817116
1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 99983777
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
(2S)-1-[(2R,6S)-6-[(2S)-2-methyl-3-phenylmethoxypropyl]oxan-2-yl]pent-4-en-2-ol
CID 134833558
2-methyl-1-[(3R)-3-(phenylmethoxymethyl)-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 164639715
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]pent-4-enamide
CID 6606266

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one?
The IUPAC name of (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one (CID 14788306) is (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one.
What is the SMILES notation for (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one?
The canonical SMILES for (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one is C=CC[C@@H](C)C(=O)N1[C@@H](COCc2ccccc2)CCC[C@@H]1COCc1ccccc1.
What is the InChIKey of (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one?
The InChIKey is JDPREDJCWQJMRY-DNRSQYFGSA-N. The full InChI is InChI=1S/C27H35NO3/c1-3-11-22(2)27(29)28-25(20-30-18-23-12-6-4-7-13-23)16-10-17-26(28)21-31-19-24-14-8-5-9-15-24/h3-9,12-15,22,25-26H,1,10-11,16-21H2,2H3/t22-,25-,26-/m1/s1.
What are the key properties of (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one?
(2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one has a molecular weight of 421.58 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]-2-methylpent-4-en-1-one is sourced from PubChem (CID 14788306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).