methyl 4-(pyrrolidin-1-ylmethyl)benzoate

C13H17NO2 — CID 756589

IUPACmethyl 4-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C13H17NO2/c1-16-13(15)12-6-4-11(5-7-12)10-14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeyHWBHHIBLFOMXJM-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.07
Rot. Bonds3

About methyl 4-(pyrrolidin-1-ylmethyl)benzoate

methyl 4-(pyrrolidin-1-ylmethyl)benzoate (PubChem CID 756589) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 4-(pyrrolidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(pyrrolidin-1-ylmethyl)benzoate
PubChem CID756589
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 4-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C13H17NO2/c1-16-13(15)12-6-4-11(5-7-12)10-14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeyHWBHHIBLFOMXJM-UHFFFAOYSA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyrrolidin-1-ylmethyl)benzoate?
The IUPAC name of methyl 4-(pyrrolidin-1-ylmethyl)benzoate (CID 756589) is methyl 4-(pyrrolidin-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 4-(pyrrolidin-1-ylmethyl)benzoate?
The canonical SMILES for methyl 4-(pyrrolidin-1-ylmethyl)benzoate is COC(=O)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of methyl 4-(pyrrolidin-1-ylmethyl)benzoate?
The InChIKey is HWBHHIBLFOMXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)12-6-4-11(5-7-12)10-14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3.
What are the key properties of methyl 4-(pyrrolidin-1-ylmethyl)benzoate?
methyl 4-(pyrrolidin-1-ylmethyl)benzoate has a molecular weight of 219.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyrrolidin-1-ylmethyl)benzoate is sourced from PubChem (CID 756589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).