methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate

C15H21ClN2O3 — CID 107195539

IUPACmethyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N1CC(C)OC(C)(C)C1
InChIInChI=1S/C15H21ClN2O3/c1-9-7-18(8-15(2,3)21-9)13-11(14(19)20-4)5-10(17)6-12(13)16/h5-6,9H,7-8,17H2,1-4H3
InChIKeyHLTJYWCKHGPGIH-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.71
Rot. Bonds2

About methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate

methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate (PubChem CID 107195539) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
PubChem CID107195539
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1N1CC(C)OC(C)(C)C1
InChIInChI=1S/C15H21ClN2O3/c1-9-7-18(8-15(2,3)21-9)13-11(14(19)20-4)5-10(17)6-12(13)16/h5-6,9H,7-8,17H2,1-4H3
InChIKeyHLTJYWCKHGPGIH-UHFFFAOYSA-N
XLogP2.71
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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-(3,3,4-trimethylpiperazin-1-yl)benzoate
CID 107195880
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407278
methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
CID 107194128
methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
CID 107195267
5-amino-3-chloro-2-(2,2-dimethylmorpholin-4-yl)benzamide
CID 107194238
methyl 5-amino-3-chloro-2-(2-ethylpyrrolidin-1-yl)benzoate
CID 107192236
5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid
CID 107195739
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 5-amino-3-chloro-2-(2-ethylazepan-1-yl)benzoate
CID 107196659
methyl 2-(2,2,6-trimethylmorpholin-4-yl)-1,3-thiazole-4-carboxylate
CID 113306904
5-chloro-4-fluoro-2-(2,2,6-trimethylmorpholin-4-yl)aniline
CID 66077635

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate (CID 107195539) is methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate is COC(=O)c1cc(N)cc(Cl)c1N1CC(C)OC(C)(C)C1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate?
The InChIKey is HLTJYWCKHGPGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-9-7-18(8-15(2,3)21-9)13-11(14(19)20-4)5-10(17)6-12(13)16/h5-6,9H,7-8,17H2,1-4H3.
What are the key properties of methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate?
methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate has a molecular weight of 312.80 g/mol, XLogP of 2.71, 2 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-(2,2,6-trimethylmorpholin-4-yl)benzoate is sourced from PubChem (CID 107195539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).