methyl 4-methyl-3-pyrrolidin-2-ylbenzoate

C13H17NO2 — CID 57440534

IUPACmethyl 4-methyl-3-pyrrolidin-2-ylbenzoate
SMILESCOC(=O)c1ccc(C)c(C2CCCN2)c1
InChIInChI=1S/C13H17NO2/c1-9-5-6-10(13(15)16-2)8-11(9)12-4-3-7-14-12/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyOTNSEIJHGDEBFK-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.21
Rot. Bonds2

About methyl 4-methyl-3-pyrrolidin-2-ylbenzoate

methyl 4-methyl-3-pyrrolidin-2-ylbenzoate (PubChem CID 57440534) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 4-methyl-3-pyrrolidin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-pyrrolidin-2-ylbenzoate
PubChem CID57440534
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 4-methyl-3-pyrrolidin-2-ylbenzoate
SMILESCOC(=O)c1ccc(C)c(C2CCCN2)c1
InChIInChI=1S/C13H17NO2/c1-9-5-6-10(13(15)16-2)8-11(9)12-4-3-7-14-12/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyOTNSEIJHGDEBFK-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate
CID 69473161
methyl 3-methoxy-4-[(2S)-piperidin-2-yl]benzoate
CID 125468644
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
2-(5-ethyl-2-methylphenyl)pyrrolidine
CID 117281634
methyl 5-pyrrolidin-2-ylthiophene-2-carboxylate
CID 130001149
methyl 3-piperidin-2-ylbenzoate;hydrochloride
CID 91798908
methyl 2-[(2S)-piperidin-2-yl]pyridine-4-carboxylate
CID 131408297
methyl 5-[(2R)-pyrrolidin-2-yl]pyridine-3-carboxylate
CID 131276889
methyl 3-[(2R)-pyrrolidin-2-yl]pyridine-4-carboxylate
CID 131277103
methyl 6-piperidin-2-ylpyridine-3-carboxylate
CID 115032044
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate
CID 177175272

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-pyrrolidin-2-ylbenzoate?
The IUPAC name of methyl 4-methyl-3-pyrrolidin-2-ylbenzoate (CID 57440534) is methyl 4-methyl-3-pyrrolidin-2-ylbenzoate.
What is the SMILES notation for methyl 4-methyl-3-pyrrolidin-2-ylbenzoate?
The canonical SMILES for methyl 4-methyl-3-pyrrolidin-2-ylbenzoate is COC(=O)c1ccc(C)c(C2CCCN2)c1.
What is the InChIKey of methyl 4-methyl-3-pyrrolidin-2-ylbenzoate?
The InChIKey is OTNSEIJHGDEBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-5-6-10(13(15)16-2)8-11(9)12-4-3-7-14-12/h5-6,8,12,14H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-methyl-3-pyrrolidin-2-ylbenzoate?
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate has a molecular weight of 219.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-pyrrolidin-2-ylbenzoate is sourced from PubChem (CID 57440534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).