methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate

C18H21NO2S — CID 86953310

IUPACmethyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2c2ccc(C)s2)cc1
InChIInChI=1S/C18H21NO2S/c1-13-5-10-17(22-13)16-4-3-11-19(16)12-14-6-8-15(9-7-14)18(20)21-2/h5-10,16H,3-4,11-12H2,1-2H3
InChIKeyWNWNXIHEFYEHQM-UHFFFAOYSA-N
MW315.44 g/mol
LogP4.18
Rot. Bonds4

About methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate

methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 86953310) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
PubChem CID86953310
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Namemethyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2c2ccc(C)s2)cc1
InChIInChI=1S/C18H21NO2S/c1-13-5-10-17(22-13)16-4-3-11-19(16)12-14-6-8-15(9-7-14)18(20)21-2/h5-10,16H,3-4,11-12H2,1-2H3
InChIKeyWNWNXIHEFYEHQM-UHFFFAOYSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(2R)-2-thiophen-2-ylazepan-1-yl]methyl]benzoate
CID 92877986
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
methyl 4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]benzoate
CID 50809341
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 62274393
1-[4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]phenyl]imidazole
CID 86953433
2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 86953336
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111332221
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate
CID 80505658

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate (CID 86953310) is methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC2c2ccc(C)s2)cc1.
What is the InChIKey of methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is WNWNXIHEFYEHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-13-5-10-17(22-13)16-4-3-11-19(16)12-14-6-8-15(9-7-14)18(20)21-2/h5-10,16H,3-4,11-12H2,1-2H3.
What are the key properties of methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate?
methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 315.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 86953310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).