methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate

C13H16FNO2 — CID 134431029

IUPACmethyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc(C)c(F)c2)C1
InChIInChI=1S/C13H16FNO2/c1-9-3-4-11(7-12(9)14)15-6-5-10(8-15)13(16)17-2/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyWKVXYOZBOYNQAW-JTQLQIEISA-N
MW237.27 g/mol
LogP2.13
Rot. Bonds2

About methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate

methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate (PubChem CID 134431029) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate
PubChem CID134431029
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc(C)c(F)c2)C1
InChIInChI=1S/C13H16FNO2/c1-9-3-4-11(7-12(9)14)15-6-5-10(8-15)13(16)17-2/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyWKVXYOZBOYNQAW-JTQLQIEISA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate (CID 134431029) is methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(c2ccc(C)c(F)c2)C1.
What is the InChIKey of methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is WKVXYOZBOYNQAW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16FNO2/c1-9-3-4-11(7-12(9)14)15-6-5-10(8-15)13(16)17-2/h3-4,7,10H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate?
methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3-fluoro-4-methylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 134431029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).