methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride

C12H16ClNO2 — CID 66519622

IUPACmethyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H]2CCCN2)c1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)10-5-2-4-9(8-10)11-6-3-7-13-11;/h2,4-5,8,11,13H,3,6-7H2,1H3;1H/t11-;/m1./s1
InChIKeyVZRPGMINKNENCQ-RFVHGSKJSA-N
MW241.72 g/mol
LogP2.32
Rot. Bonds2

About methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride

methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride (PubChem CID 66519622) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride
PubChem CID66519622
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H]2CCCN2)c1.Cl
InChIInChI=1S/C12H15NO2.ClH/c1-15-12(14)10-5-2-4-9(8-10)11-6-3-7-13-11;/h2,4-5,8,11,13H,3,6-7H2,1H3;1H/t11-;/m1./s1
InChIKeyVZRPGMINKNENCQ-RFVHGSKJSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride (CID 66519622) is methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride is COC(=O)c1cccc([C@H]2CCCN2)c1.Cl.
What is the InChIKey of methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride?
The InChIKey is VZRPGMINKNENCQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-15-12(14)10-5-2-4-9(8-10)11-6-3-7-13-11;/h2,4-5,8,11,13H,3,6-7H2,1H3;1H/t11-;/m1./s1.
What are the key properties of methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride?
methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 66519622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).