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

C14H19NO2 — CID 54882617

IUPACmethyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2C)cc1
InChIInChI=1S/C14H19NO2/c1-11-4-3-9-15(11)10-12-5-7-13(8-6-12)14(16)17-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyTZXKDTMGWQNTAE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.46
Rot. Bonds3

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

methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate (PubChem CID 54882617) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
PubChem CID54882617
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2C)cc1
InChIInChI=1S/C14H19NO2/c1-11-4-3-9-15(11)10-12-5-7-13(8-6-12)14(16)17-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyTZXKDTMGWQNTAE-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 62274393
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135182157
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
CID 86953310
methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111332221
methyl 4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]benzoate
CID 50809341
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate
CID 51957643
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate (CID 54882617) is methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCCC2C)cc1.
What is the InChIKey of methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate?
The InChIKey is TZXKDTMGWQNTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-4-3-9-15(11)10-12-5-7-13(8-6-12)14(16)17-2/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate?
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate has a molecular weight of 233.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 54882617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).