methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate

C14H19NO2 — CID 162413587

IUPACmethyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1c1c(C)cccc1C
InChIInChI=1S/C14H19NO2/c1-10-6-4-7-11(2)13(10)12-8-5-9-15(12)14(16)17-3/h4,6-7,12H,5,8-9H2,1-3H3
InChIKeyKGWMBAQSZYMHMD-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.21
Rot. Bonds1

About methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate

methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate (PubChem CID 162413587) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate
PubChem CID162413587
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1c1c(C)cccc1C
InChIInChI=1S/C14H19NO2/c1-10-6-4-7-11(2)13(10)12-8-5-9-15(12)14(16)17-3/h4,6-7,12H,5,8-9H2,1-3H3
InChIKeyKGWMBAQSZYMHMD-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate (CID 162413587) is methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate is COC(=O)N1CCCC1c1c(C)cccc1C.
What is the InChIKey of methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is KGWMBAQSZYMHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-6-4-7-11(2)13(10)12-8-5-9-15(12)14(16)17-3/h4,6-7,12H,5,8-9H2,1-3H3.
What are the key properties of methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate?
methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dimethylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162413587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).