methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride

C15H21ClN2O3 — CID 166238732

IUPACmethyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CC(=O)NCC2CCNC2)c1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-20-15(19)13-4-2-3-11(7-13)8-14(18)17-10-12-5-6-16-9-12;/h2-4,7,12,16H,5-6,8-10H2,1H3,(H,17,18);1H
InChIKeyQLZXVDGXJORMMB-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.16
Rot. Bonds5

About methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride

methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride (PubChem CID 166238732) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride
PubChem CID166238732
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CC(=O)NCC2CCNC2)c1.Cl
InChIInChI=1S/C15H20N2O3.ClH/c1-20-15(19)13-4-2-3-11(7-13)8-14(18)17-10-12-5-6-16-9-12;/h2-4,7,12,16H,5-6,8-10H2,1H3,(H,17,18);1H
InChIKeyQLZXVDGXJORMMB-UHFFFAOYSA-N
XLogP1.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830232
2-(3-bromophenyl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 75417754
2-(3-iodophenyl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119460923
3-(3-methylphenyl)-N-(pyrrolidin-3-ylmethyl)propanamide
CID 80563288
2-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266
2-(3-methoxyphenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 55248998
2-(3-fluorophenyl)-N-[2-oxo-2-(piperidin-3-ylmethylamino)ethyl]acetamide
CID 119461967
2-(1,3-benzodioxol-5-yl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 115271866
N-(pyrrolidin-3-ylmethyl)-2-thiophen-3-ylacetamide
CID 71644965
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 1-methyl-5-[[3-(pyrrolidin-3-ylmethyl)benzoyl]amino]pyrazole-4-carboxylate;hydrochloride
CID 171710874

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride (CID 166238732) is methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride is COC(=O)c1cccc(CC(=O)NCC2CCNC2)c1.Cl.
What is the InChIKey of methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride?
The InChIKey is QLZXVDGXJORMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3.ClH/c1-20-15(19)13-4-2-3-11(7-13)8-14(18)17-10-12-5-6-16-9-12;/h2-4,7,12,16H,5-6,8-10H2,1H3,(H,17,18);1H.
What are the key properties of methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride?
methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride is sourced from PubChem (CID 166238732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).