2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate

C20H28FNO2 — CID 46213515

IUPAC2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCN1CCCC1CCOC(=O)C1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C20H28FNO2/c1-22-14-5-6-18(22)11-15-24-19(23)20(12-3-2-4-13-20)16-7-9-17(21)10-8-16/h7-10,18H,2-6,11-15H2,1H3
InChIKeyWURBYURTIFHLBB-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.06
Rot. Bonds5

About 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate

2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate (PubChem CID 46213515) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate
PubChem CID46213515
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC Name2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCN1CCCC1CCOC(=O)C1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C20H28FNO2/c1-22-14-5-6-18(22)11-15-24-19(23)20(12-3-2-4-13-20)16-7-9-17(21)10-8-16/h7-10,18H,2-6,11-15H2,1H3
InChIKeyWURBYURTIFHLBB-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate (CID 46213515) is 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate is CN1CCCC1CCOC(=O)C1(c2ccc(F)cc2)CCCCC1.
What is the InChIKey of 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is WURBYURTIFHLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO2/c1-22-14-5-6-18(22)11-15-24-19(23)20(12-3-2-4-13-20)16-7-9-17(21)10-8-16/h7-10,18H,2-6,11-15H2,1H3.
What are the key properties of 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate?
2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 46213515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).