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

C14H19ClN2O3 — CID 107193389

IUPACethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N1CCC(O)CC1
InChIInChI=1S/C14H19ClN2O3/c1-2-20-14(19)11-7-9(16)8-12(15)13(11)17-5-3-10(18)4-6-17/h7-8,10,18H,2-6,16H2,1H3
InChIKeyPAJGQPUWEOQMHT-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.06
Rot. Bonds3

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

ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate (PubChem CID 107193389) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
PubChem CID107193389
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Nameethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N1CCC(O)CC1
InChIInChI=1S/C14H19ClN2O3/c1-2-20-14(19)11-7-9(16)8-12(15)13(11)17-5-3-10(18)4-6-17/h7-8,10,18H,2-6,16H2,1H3
InChIKeyPAJGQPUWEOQMHT-UHFFFAOYSA-N
XLogP2.06
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.06
H-Bond Donors ≤ 52
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-methoxypiperidin-1-yl)benzoate
CID 107193933
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
5-amino-3-chloro-2-(3-hydroxypyrrolidin-1-yl)benzamide
CID 107195728
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-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107195975
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
CID 107195267
ethyl 5-amino-3-chloro-2-[cyclobutylmethyl(methyl)amino]benzoate
CID 107195714
ethyl 5-amino-3-chloro-2-[cyclopentyl(methyl)amino]benzoate
CID 107193832
ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 107197109
ethyl 5-amino-3-chloro-2-cycloheptyloxybenzoate
CID 107197699

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate (CID 107193389) is ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1N1CCC(O)CC1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate?
The InChIKey is PAJGQPUWEOQMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-2-20-14(19)11-7-9(16)8-12(15)13(11)17-5-3-10(18)4-6-17/h7-8,10,18H,2-6,16H2,1H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate?
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate has a molecular weight of 298.77 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate is sourced from PubChem (CID 107193389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).