[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate

C34H43NO2 — CID 21017813

IUPAC[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate
SMILESCCCCCCN1CC[C@](C)(c2cccc(OC(=O)C(C)(c3ccccc3)c3ccccc3)c2)[C@@H](C)C1
InChIInChI=1S/C34H43NO2/c1-5-6-7-14-23-35-24-22-33(3,27(2)26-35)30-20-15-21-31(25-30)37-32(36)34(4,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,15-21,25,27H,5-7,14,22-24,26H2,1-4H3/t27-,33-/m0/s1
InChIKeyDZTVNODWKRUVNI-CMVGPNDKSA-N
MW497.72 g/mol
LogP7.78
Rot. Bonds10

About [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate

[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate (PubChem CID 21017813) has the molecular formula C34H43NO2 and a molecular weight of 497.72 g/mol. Its IUPAC name is [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate.

Molecular Properties

Compound Name[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate
PubChem CID21017813
Molecular FormulaC34H43NO2
Molecular Weight497.72 g/mol
Exact Mass497.33
IUPAC Name[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate
SMILESCCCCCCN1CC[C@](C)(c2cccc(OC(=O)C(C)(c3ccccc3)c3ccccc3)c2)[C@@H](C)C1
InChIInChI=1S/C34H43NO2/c1-5-6-7-14-23-35-24-22-33(3,27(2)26-35)30-20-15-21-31(25-30)37-32(36)34(4,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,15-21,25,27H,5-7,14,22-24,26H2,1-4H3/t27-,33-/m0/s1
InChIKeyDZTVNODWKRUVNI-CMVGPNDKSA-N
XLogP7.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate?
The IUPAC name of [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate (CID 21017813) is [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate.
What is the SMILES notation for [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate?
The canonical SMILES for [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate is CCCCCCN1CC[C@](C)(c2cccc(OC(=O)C(C)(c3ccccc3)c3ccccc3)c2)[C@@H](C)C1.
What is the InChIKey of [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate?
The InChIKey is DZTVNODWKRUVNI-CMVGPNDKSA-N. The full InChI is InChI=1S/C34H43NO2/c1-5-6-7-14-23-35-24-22-33(3,27(2)26-35)30-20-15-21-31(25-30)37-32(36)34(4,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,15-21,25,27H,5-7,14,22-24,26H2,1-4H3/t27-,33-/m0/s1.
What are the key properties of [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate?
[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate has a molecular weight of 497.72 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2,2-diphenylpropanoate is sourced from PubChem (CID 21017813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).