methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate

C14H19NO2 — CID 118432216

IUPACmethyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC[C@H](C)C2)cc1C
InChIInChI=1S/C14H19NO2/c1-10-6-7-15(9-10)12-4-5-13(11(2)8-12)14(16)17-3/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1
InChIKeyMXPSWTARKSBABL-JTQLQIEISA-N
MW233.31 g/mol
LogP2.63
Rot. Bonds2

About methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate

methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate (PubChem CID 118432216) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
PubChem CID118432216
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC[C@H](C)C2)cc1C
InChIInChI=1S/C14H19NO2/c1-10-6-7-15(9-10)12-4-5-13(11(2)8-12)14(16)17-3/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1
InChIKeyMXPSWTARKSBABL-JTQLQIEISA-N
XLogP2.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
fluoro 4-(4-hydroxypiperidin-1-yl)-2-methylbenzoate
CID 174368686
2-methoxy-N-[[2-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 55148767
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
2-methyl-4-(3-methylpiperazin-1-yl)benzamide
CID 81279360
methyl 5-[3-(dimethylamino)piperidin-1-yl]-2-methylbenzoate
CID 177268771
methyl 4-[(3R)-3-(dimethoxymethyl)pyrrolidin-1-yl]-2-formylbenzoate
CID 170545851
2-[2-hydroxy-4-(3-methylpyrrolidin-1-yl)benzoyl]benzoic acid
CID 57277820
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate (CID 118432216) is methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC[C@H](C)C2)cc1C.
What is the InChIKey of methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate?
The InChIKey is MXPSWTARKSBABL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-6-7-15(9-10)12-4-5-13(11(2)8-12)14(16)17-3/h4-5,8,10H,6-7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate?
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate has a molecular weight of 233.31 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 118432216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).