methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride

C12H16ClNO2 — CID 91798907

IUPACmethyl 3-pyrrolidin-3-ylbenzoate;hydrochloride
SMILESCOC(=O)c1cccc(C2CCNC2)c1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)10-4-2-3-9(7-10)11-5-6-13-8-11;/h2-4,7,11,13H,5-6,8H2,1H3;1H
InChIKeyYZCGXCMORJXHDJ-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.97
Rot. Bonds2

About methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride

methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride (PubChem CID 91798907) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-pyrrolidin-3-ylbenzoate;hydrochloride
PubChem CID91798907
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl 3-pyrrolidin-3-ylbenzoate;hydrochloride
SMILESCOC(=O)c1cccc(C2CCNC2)c1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)10-4-2-3-9(7-10)11-5-6-13-8-11;/h2-4,7,11,13H,5-6,8H2,1H3;1H
InChIKeyYZCGXCMORJXHDJ-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride?
The IUPAC name of methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride (CID 91798907) is methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride is COC(=O)c1cccc(C2CCNC2)c1.Cl.
What is the InChIKey of methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride?
The InChIKey is YZCGXCMORJXHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-15-12(14)10-4-2-3-9(7-10)11-5-6-13-8-11;/h2-4,7,11,13H,5-6,8H2,1H3;1H.
What are the key properties of methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride?
methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyrrolidin-3-ylbenzoate;hydrochloride is sourced from PubChem (CID 91798907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).