9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate

C35H42N2O5 — CID 21363631

IUPAC9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
SMILESCOC(CC1CCCC(C(=O)NCCCCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21)OC
InChIInChI=1S/C35H42N2O5/c1-40-33(41-2)23-26-16-12-21-32(34(38)36-22-11-10-15-25-13-4-3-5-14-25)37(26)35(39)42-24-31-29-19-8-6-17-27(29)28-18-7-9-20-30(28)31/h3-9,13-14,17-20,26,31-33H,10-12,15-16,21-24H2,1-2H3,(H,36,38)
InChIKeyQCUDWEJHYGZPJJ-UHFFFAOYSA-N
MW570.73 g/mol
LogP6.31
Rot. Bonds12

About 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate

9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate (PubChem CID 21363631) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
PubChem CID21363631
Molecular FormulaC35H42N2O5
Molecular Weight570.73 g/mol
Exact Mass570.31
IUPAC Name9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
SMILESCOC(CC1CCCC(C(=O)NCCCCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21)OC
InChIInChI=1S/C35H42N2O5/c1-40-33(41-2)23-26-16-12-21-32(34(38)36-22-11-10-15-25-13-4-3-5-14-25)37(26)35(39)42-24-31-29-19-8-6-17-27(29)28-18-7-9-20-30(28)31/h3-9,13-14,17-20,26,31-33H,10-12,15-16,21-24H2,1-2H3,(H,36,38)
InChIKeyQCUDWEJHYGZPJJ-UHFFFAOYSA-N
XLogP6.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate (CID 21363631) is 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate is COC(CC1CCCC(C(=O)NCCCCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21)OC.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is QCUDWEJHYGZPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-40-33(41-2)23-26-16-12-21-32(34(38)36-22-11-10-15-25-13-4-3-5-14-25)37(26)35(39)42-24-31-29-19-8-6-17-27(29)28-18-7-9-20-30(28)31/h3-9,13-14,17-20,26,31-33H,10-12,15-16,21-24H2,1-2H3,(H,36,38).
What are the key properties of 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate?
9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 570.73 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-(2,2-dimethoxyethyl)-6-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 21363631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).