methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride

C13H18ClNO3 — CID 56830232

IUPACmethyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(OCC2CCNC2)c1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-16-13(15)11-3-2-4-12(7-11)17-9-10-5-6-14-8-10;/h2-4,7,10,14H,5-6,8-9H2,1H3;1H
InChIKeyLZMHLMXLOCATPU-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.88
Rot. Bonds4

About methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride

methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride (PubChem CID 56830232) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
PubChem CID56830232
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(OCC2CCNC2)c1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-16-13(15)11-3-2-4-12(7-11)17-9-10-5-6-14-8-10;/h2-4,7,10,14H,5-6,8-9H2,1H3;1H
InChIKeyLZMHLMXLOCATPU-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-[[(3S)-pyrrolidin-3-yl]methoxy]benzene-1,3-dicarboxylate
CID 165437442
methyl 3-(2-piperidin-4-ylethoxy)benzoate;hydrochloride
CID 56830226
N-[3-[[(3R)-pyrrolidin-3-yl]methoxy]phenyl]acetamide
CID 86321166
methyl 3-[3-(pyrrolidin-3-ylmethoxy)phenyl]propanoate
CID 144899288
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
(3S)-3-[(3-ethylphenoxy)methyl]pyrrolidine;hydrochloride
CID 165429467
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
methyl 3-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]benzoate;hydrochloride
CID 166238732
3-[(3-chlorophenoxy)methyl]pyrrolidine
CID 56830207
3-[(3-bromophenoxy)methyl]pyrrolidine
CID 56830201
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
2-(3-acetylphenoxy)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119537117

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride?
The IUPAC name of methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride (CID 56830232) is methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride.
What is the SMILES notation for methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride?
The canonical SMILES for methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride is COC(=O)c1cccc(OCC2CCNC2)c1.Cl.
What is the InChIKey of methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride?
The InChIKey is LZMHLMXLOCATPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-16-13(15)11-3-2-4-12(7-11)17-9-10-5-6-14-8-10;/h2-4,7,10,14H,5-6,8-9H2,1H3;1H.
What are the key properties of methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride?
methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride is sourced from PubChem (CID 56830232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).