ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate

C15H21ClN2O3 — CID 107193933

IUPACethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N1CCC(OC)CC1
InChIInChI=1S/C15H21ClN2O3/c1-3-21-15(19)12-8-10(17)9-13(16)14(12)18-6-4-11(20-2)5-7-18/h8-9,11H,3-7,17H2,1-2H3
InChIKeyMLZJISSMGRRMLK-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.71
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate

ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate (PubChem CID 107193933) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
PubChem CID107193933
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nameethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N1CCC(OC)CC1
InChIInChI=1S/C15H21ClN2O3/c1-3-21-15(19)12-8-10(17)9-13(16)14(12)18-6-4-11(20-2)5-7-18/h8-9,11H,3-7,17H2,1-2H3
InChIKeyMLZJISSMGRRMLK-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

ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
CID 107195267
5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107195975
ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
CID 107195801
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
CID 107197699
ethyl 5-amino-3-chloro-2-[cyclopentyl(methyl)amino]benzoate
CID 107193832
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate (CID 107193933) is ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1N1CCC(OC)CC1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate?
The InChIKey is MLZJISSMGRRMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-21-15(19)12-8-10(17)9-13(16)14(12)18-6-4-11(20-2)5-7-18/h8-9,11H,3-7,17H2,1-2H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate?
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-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 ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate is sourced from PubChem (CID 107193933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).