methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate

C13H16FNO2 — CID 114486517

IUPACmethyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1(C)c1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c1-13(9-4-3-5-10(14)6-9)8-15-7-11(13)12(16)17-2/h3-6,11,15H,7-8H2,1-2H3
InChIKeyBBRJVHGCJUGZHJ-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.48
Rot. Bonds2

About methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate

methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 114486517) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID114486517
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNCC1(C)c1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c1-13(9-4-3-5-10(14)6-9)8-15-7-11(13)12(16)17-2/h3-6,11,15H,7-8H2,1-2H3
InChIKeyBBRJVHGCJUGZHJ-UHFFFAOYSA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate (CID 114486517) is methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CNCC1(C)c1cccc(F)c1.
What is the InChIKey of methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is BBRJVHGCJUGZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-13(9-4-3-5-10(14)6-9)8-15-7-11(13)12(16)17-2/h3-6,11,15H,7-8H2,1-2H3.
What are the key properties of methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate?
methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 114486517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).