methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate

C15H21NO2 — CID 10658147

IUPACmethyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
SMILESCOC(=O)c1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C15H21NO2/c1-18-15(17)14-8-6-13(7-9-14)5-4-12-16-10-2-3-11-16/h6-9H,2-5,10-12H2,1H3
InChIKeyYYQRFOQHFSOLIP-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.50
Rot. Bonds5

About methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate

methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate (PubChem CID 10658147) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
PubChem CID10658147
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
SMILESCOC(=O)c1ccc(CCCN2CCCC2)cc1
InChIInChI=1S/C15H21NO2/c1-18-15(17)14-8-6-13(7-9-14)5-4-12-16-10-2-3-11-16/h6-9H,2-5,10-12H2,1H3
InChIKeyYYQRFOQHFSOLIP-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[3-(azepan-1-yl)propylsulfamoylmethyl]benzoate
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methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
4-(4-methoxyphenyl)-4-oxo-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]butanamide
CID 110633790
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
2-(4-methoxyphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]acetamide
CID 110314406
methyl 4-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162280
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate?
The IUPAC name of methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate (CID 10658147) is methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate.
What is the SMILES notation for methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate?
The canonical SMILES for methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate is COC(=O)c1ccc(CCCN2CCCC2)cc1.
What is the InChIKey of methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate?
The InChIKey is YYQRFOQHFSOLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-15(17)14-8-6-13(7-9-14)5-4-12-16-10-2-3-11-16/h6-9H,2-5,10-12H2,1H3.
What are the key properties of methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate?
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate has a molecular weight of 247.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate is sourced from PubChem (CID 10658147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).