methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate

C14H19ClN2O2 — CID 107192236

IUPACmethyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
SMILESCCC1CCCN1c1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H19ClN2O2/c1-3-10-5-4-6-17(10)13-11(14(18)19-2)7-9(16)8-12(13)15/h7-8,10H,3-6,16H2,1-2H3
InChIKeyFLQBQVOWJBDOGI-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.09
Rot. Bonds3

About methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate

methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate (PubChem CID 107192236) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
PubChem CID107192236
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Namemethyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
SMILESCCC1CCCN1c1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H19ClN2O2/c1-3-10-5-4-6-17(10)13-11(14(18)19-2)7-9(16)8-12(13)15/h7-8,10H,3-6,16H2,1-2H3
InChIKeyFLQBQVOWJBDOGI-UHFFFAOYSA-N
XLogP3.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.09
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

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methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
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methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
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ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
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ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407278
5-amino-3-chloro-2-(2-methylpiperidin-1-yl)benzamide
CID 107192408
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
CID 107194299
methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 107195539
methyl 5-amino-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 62479452

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate (CID 107192236) is methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate is CCC1CCCN1c1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate?
The InChIKey is FLQBQVOWJBDOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-3-10-5-4-6-17(10)13-11(14(18)19-2)7-9(16)8-12(13)15/h7-8,10H,3-6,16H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate?
methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate has a molecular weight of 282.77 g/mol, XLogP of 3.09, 3 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-ethylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 107192236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).