methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate

C10H12FNO2 — CID 70314202

IUPACmethyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate
SMILESCOC(=O)N1CC2=C(C1)C(F)CC=C2
InChIInChI=1S/C10H12FNO2/c1-14-10(13)12-5-7-3-2-4-9(11)8(7)6-12/h2-3,9H,4-6H2,1H3
InChIKeyCZLAOOORSUBPRK-UHFFFAOYSA-N
MW197.21 g/mol
LogP1.66
Rot. Bonds

About methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate

methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate (PubChem CID 70314202) has the molecular formula C10H12FNO2 and a molecular weight of 197.21 g/mol. Its IUPAC name is methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate
PubChem CID70314202
Molecular FormulaC10H12FNO2
Molecular Weight197.21 g/mol
Exact Mass197.09
IUPAC Namemethyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate
SMILESCOC(=O)N1CC2=C(C1)C(F)CC=C2
InChIInChI=1S/C10H12FNO2/c1-14-10(13)12-5-7-3-2-4-9(11)8(7)6-12/h2-3,9H,4-6H2,1H3
InChIKeyCZLAOOORSUBPRK-UHFFFAOYSA-N
XLogP1.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-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 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate?
The IUPAC name of methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate (CID 70314202) is methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate is COC(=O)N1CC2=C(C1)C(F)CC=C2.
What is the InChIKey of methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate?
The InChIKey is CZLAOOORSUBPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2/c1-14-10(13)12-5-7-3-2-4-9(11)8(7)6-12/h2-3,9H,4-6H2,1H3.
What are the key properties of methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate?
methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate has a molecular weight of 197.21 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 70314202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).