methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate

C14H18ClNO3 — CID 106203449

IUPACmethyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1OCCC1CCC1
InChIInChI=1S/C14H18ClNO3/c1-18-14(17)11-7-10(16)8-12(15)13(11)19-6-5-9-3-2-4-9/h7-9H,2-6,16H2,1H3
InChIKeyXFDSTAOCUSGMHO-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.28
Rot. Bonds5

About methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate

methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate (PubChem CID 106203449) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate
PubChem CID106203449
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Namemethyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1OCCC1CCC1
InChIInChI=1S/C14H18ClNO3/c1-18-14(17)11-7-10(16)8-12(15)13(11)19-6-5-9-3-2-4-9/h7-9H,2-6,16H2,1H3
InChIKeyXFDSTAOCUSGMHO-UHFFFAOYSA-N
XLogP3.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-(2-cyclopropylethoxy)benzoic acid
CID 106203432
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
methyl 5-amino-3-chloro-2-(2-piperidin-1-ylethoxy)benzoate
CID 107197723
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
CID 107197296
methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
CID 107197921
methyl 3-amino-2-(2-cyclobutylethoxy)pyridine-4-carboxylate
CID 114157712
methyl 4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoate
CID 10447980
ethyl 5-amino-3-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoate
CID 107198297
methyl 5-amino-3-chloro-2-[cyclohexyl(methyl)amino]benzoate
CID 107193117
ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
CID 107197699
ethyl 5-amino-2-(2-cyclobutylethoxy)benzoate
CID 106203446
5-amino-3-chloro-2-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 107198154

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate (CID 106203449) is methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate is COC(=O)c1cc(N)cc(Cl)c1OCCC1CCC1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate?
The InChIKey is XFDSTAOCUSGMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-18-14(17)11-7-10(16)8-12(15)13(11)19-6-5-9-3-2-4-9/h7-9H,2-6,16H2,1H3.
What are the key properties of methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate?
methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate has a molecular weight of 283.75 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(2-cyclobutylethoxy)benzoate is sourced from PubChem (CID 106203449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).