methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate

C15H21NO2 — CID 79038440

IUPACmethyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(C)C(C)C2)cc1
InChIInChI=1S/C15H21NO2/c1-11-8-16(9-12(11)2)10-13-4-6-14(7-5-13)15(17)18-3/h4-7,11-12H,8-10H2,1-3H3
InChIKeyVUUNJBZNQNAHKM-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.56
Rot. Bonds3

About methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate

methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate (PubChem CID 79038440) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
PubChem CID79038440
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(C)C(C)C2)cc1
InChIInChI=1S/C15H21NO2/c1-11-8-16(9-12(11)2)10-13-4-6-14(7-5-13)15(17)18-3/h4-7,11-12H,8-10H2,1-3H3
InChIKeyVUUNJBZNQNAHKM-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate (CID 79038440) is methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CC(C)C(C)C2)cc1.
What is the InChIKey of methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate?
The InChIKey is VUUNJBZNQNAHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-8-16(9-12(11)2)10-13-4-6-14(7-5-13)15(17)18-3/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate?
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 79038440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).