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

C15H21ClN2O3 — CID 107195267

IUPACmethyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
SMILESCCOC1CCCN(c2c(Cl)cc(N)cc2C(=O)OC)C1
InChIInChI=1S/C15H21ClN2O3/c1-3-21-11-5-4-6-18(9-11)14-12(15(19)20-2)7-10(17)8-13(14)16/h7-8,11H,3-6,9,17H2,1-2H3
InChIKeyAQNOSWRRGOLGLP-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.71
Rot. Bonds4

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

methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate (PubChem CID 107195267) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
PubChem CID107195267
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
SMILESCCOC1CCCN(c2c(Cl)cc(N)cc2C(=O)OC)C1
InChIInChI=1S/C15H21ClN2O3/c1-3-21-11-5-4-6-18(9-11)14-12(15(19)20-2)7-10(17)8-13(14)16/h7-8,11H,3-6,9,17H2,1-2H3
InChIKeyAQNOSWRRGOLGLP-UHFFFAOYSA-N
XLogP2.71
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
CID 107192236
methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
CID 107194128
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate
CID 107196659
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
4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine
CID 103552889
5-chloro-2-(3-ethoxypiperidin-1-yl)pyridine-4-carboxylic acid
CID 114919432
methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate
CID 107195880
methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 107195539

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate (CID 107195267) is methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate is CCOC1CCCN(c2c(Cl)cc(N)cc2C(=O)OC)C1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate?
The InChIKey is AQNOSWRRGOLGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-21-11-5-4-6-18(9-11)14-12(15(19)20-2)7-10(17)8-13(14)16/h7-8,11H,3-6,9,17H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate?
methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate has a molecular weight of 312.80 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate is sourced from PubChem (CID 107195267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).