methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate

C14H18ClNO4 — CID 117053306

IUPACmethyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)c(OCC2CCCN2)c(OC)c1
InChIInChI=1S/C14H18ClNO4/c1-18-12-7-9(14(17)19-2)6-11(15)13(12)20-8-10-4-3-5-16-10/h6-7,10,16H,3-5,8H2,1-2H3
InChIKeyVFGYOUBMILIFBH-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.27
Rot. Bonds5

About methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate

methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate (PubChem CID 117053306) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
PubChem CID117053306
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)c(OCC2CCCN2)c(OC)c1
InChIInChI=1S/C14H18ClNO4/c1-18-12-7-9(14(17)19-2)6-11(15)13(12)20-8-10-4-3-5-16-10/h6-7,10,16H,3-5,8H2,1-2H3
InChIKeyVFGYOUBMILIFBH-UHFFFAOYSA-N
XLogP2.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-butoxy-3-chloro-5-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513747
4-butoxy-3-chloro-5-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513746
2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine
CID 117476757
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid
CID 117053259
methyl 4-(2-aminoethoxy)-3-chloro-5-methoxybenzoate
CID 117053288
1-(4-chloro-3-methoxyphenyl)-2-pyrrolidin-2-ylethanone
CID 116560958
(2R)-2-[(2,6-dichlorophenoxy)methyl]pyrrolidine
CID 102820117
methyl 4-(2-aminocyclopentyl)oxy-3-chloro-5-methoxybenzoate
CID 117053281
4-butoxy-3-chloro-5-methoxy-N-(2-methylpiperidin-3-yl)benzamide
CID 120577293
(2S)-2-[(2-chloro-4-methoxyphenoxy)methyl]pyrrolidine
CID 28750046
3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
CID 117417276

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate (CID 117053306) is methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate is COC(=O)c1cc(Cl)c(OCC2CCCN2)c(OC)c1.
What is the InChIKey of methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate?
The InChIKey is VFGYOUBMILIFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-18-12-7-9(14(17)19-2)6-11(15)13(12)20-8-10-4-3-5-16-10/h6-7,10,16H,3-5,8H2,1-2H3.
What are the key properties of methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate?
methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate has a molecular weight of 299.75 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate is sourced from PubChem (CID 117053306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).