methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate

C14H19ClN2O3 — CID 107196893

IUPACmethyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N1CCC(O)C(C)C1
InChIInChI=1S/C14H19ClN2O3/c1-8-7-17(4-3-12(8)18)13-10(14(19)20-2)5-9(16)6-11(13)15/h5-6,8,12,18H,3-4,7,16H2,1-2H3
InChIKeyYFIQNJZTADMPMV-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.92
Rot. Bonds2

About methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate

methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate (PubChem CID 107196893) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
PubChem CID107196893
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Namemethyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N1CCC(O)C(C)C1
InChIInChI=1S/C14H19ClN2O3/c1-8-7-17(4-3-12(8)18)13-10(14(19)20-2)5-9(16)6-11(13)15/h5-6,8,12,18H,3-4,7,16H2,1-2H3
InChIKeyYFIQNJZTADMPMV-UHFFFAOYSA-N
XLogP1.92
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.92
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'}

Analyze methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
CID 107195267
methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
CID 107194128
methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 107195539
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
5-amino-3-chloro-2-(3-hydroxypyrrolidin-1-yl)benzamide
CID 107195728
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate
CID 107195880
methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407278
methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
CID 107192236
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate (CID 107196893) is methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate is COC(=O)c1cc(N)cc(Cl)c1N1CCC(O)C(C)C1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate?
The InChIKey is YFIQNJZTADMPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-8-7-17(4-3-12(8)18)13-10(14(19)20-2)5-9(16)6-11(13)15/h5-6,8,12,18H,3-4,7,16H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate?
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate has a molecular weight of 298.77 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate is sourced from PubChem (CID 107196893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).