ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate

C15H20FNO2 — CID 114834625

IUPACethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1(C)Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO2/c1-3-19-14(18)13-9-17-10-15(13,2)8-11-5-4-6-12(16)7-11/h4-7,13,17H,3,8-10H2,1-2H3
InChIKeyOAOBUWYIWMLBLM-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.16
Rot. Bonds4

About ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate

ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate (PubChem CID 114834625) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
PubChem CID114834625
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Nameethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1(C)Cc1cccc(F)c1
InChIInChI=1S/C15H20FNO2/c1-3-19-14(18)13-9-17-10-15(13,2)8-11-5-4-6-12(16)7-11/h4-7,13,17H,3,8-10H2,1-2H3
InChIKeyOAOBUWYIWMLBLM-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114834622
ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 114486741
ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
CID 97357628
methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate
CID 114486517
trans-ethyl (1S,2S)-2-[3-(3-fluorophenyl)propanoyl]cyclopropane-1-carboxylate
CID 10635327
ethyl 4-ethyl-4-(2-fluorophenyl)pyrrolidine-3-carboxylate
CID 114486764
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
5-ethyl-4-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 114834972
4-[(2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 114834626
ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574688
ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate
CID 114486738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate (CID 114834625) is ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate is CCOC(=O)C1CNCC1(C)Cc1cccc(F)c1.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The InChIKey is OAOBUWYIWMLBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-3-19-14(18)13-9-17-10-15(13,2)8-11-5-4-6-12(16)7-11/h4-7,13,17H,3,8-10H2,1-2H3.
What are the key properties of ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 114834625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).