[4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate

C21H32FNO3 — CID 175294026

IUPAC[4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESCCCCCCOC1NC(OC(=O)C(C)(C)C)CC1c1ccc(F)cc1
InChIInChI=1S/C21H32FNO3/c1-5-6-7-8-13-25-19-17(15-9-11-16(22)12-10-15)14-18(23-19)26-20(24)21(2,3)4/h9-12,17-19,23H,5-8,13-14H2,1-4H3
InChIKeyWVGOETHFAXKBHF-UHFFFAOYSA-N
MW365.49 g/mol
LogP4.74
Rot. Bonds8

About [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate

[4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate (PubChem CID 175294026) has the molecular formula C21H32FNO3 and a molecular weight of 365.49 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate
PubChem CID175294026
Molecular FormulaC21H32FNO3
Molecular Weight365.49 g/mol
Exact Mass365.24
IUPAC Name[4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESCCCCCCOC1NC(OC(=O)C(C)(C)C)CC1c1ccc(F)cc1
InChIInChI=1S/C21H32FNO3/c1-5-6-7-8-13-25-19-17(15-9-11-16(22)12-10-15)14-18(23-19)26-20(24)21(2,3)4/h9-12,17-19,23H,5-8,13-14H2,1-4H3
InChIKeyWVGOETHFAXKBHF-UHFFFAOYSA-N
XLogP4.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate (CID 175294026) is [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate is CCCCCCOC1NC(OC(=O)C(C)(C)C)CC1c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate?
The InChIKey is WVGOETHFAXKBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO3/c1-5-6-7-8-13-25-19-17(15-9-11-16(22)12-10-15)14-18(23-19)26-20(24)21(2,3)4/h9-12,17-19,23H,5-8,13-14H2,1-4H3.
What are the key properties of [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate?
[4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 365.49 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-5-hexoxypyrrolidin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175294026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).