methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate

C18H25ClN2O5 — CID 58427969

IUPACmethyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2c(C)cc(C)cc2Cl)CCN(OC)CC1
InChIInChI=1S/C18H25ClN2O5/c1-12-9-13(2)14(15(19)10-12)11-16(22)21(24)18(17(23)25-3)5-7-20(26-4)8-6-18/h9-10,24H,5-8,11H2,1-4H3
InChIKeyJLIYJLVLUGWGIN-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.29
Rot. Bonds5

About methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate

methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate (PubChem CID 58427969) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
PubChem CID58427969
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Namemethyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2c(C)cc(C)cc2Cl)CCN(OC)CC1
InChIInChI=1S/C18H25ClN2O5/c1-12-9-13(2)14(15(19)10-12)11-16(22)21(24)18(17(23)25-3)5-7-20(26-4)8-6-18/h9-10,24H,5-8,11H2,1-4H3
InChIKeyJLIYJLVLUGWGIN-UHFFFAOYSA-N
XLogP2.29
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[hydroxy-[2-(2,4,5-trimethylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate
CID 58427951
methyl 4-[[2-(2,5-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
CID 58428043
methyl 1-[hydroxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 12027120
methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate
CID 58428101
methyl 1-methoxy-4-[oxan-4-ylmethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate
CID 58428215
methyl 1-methoxy-4-[methyl-[2-(2,4,5-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate
CID 58537913
N-(4-amino-1-methoxypiperidin-4-yl)-2-(2-bromo-4,6-dimethylphenyl)-N-methylacetamide
CID 70651561
N-(4-formyl-1-methoxypiperidin-4-yl)-N-(1-methoxypiperidin-4-yl)oxy-2-(2,4,6-trimethylphenyl)acetamide
CID 130238753
2-(2-chloro-4,5-dimethylphenyl)-N-hydroxy-N-[4-[hydroxy(methoxy)methyl]-1-methoxypiperidin-4-yl]acetamide
CID 134333276
2-(2-chloro-4,6-dimethylphenyl)acetic acid
CID 59141966
N-(4-amino-1-methoxypiperidin-4-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 66587918
methyl 1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668185

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
The IUPAC name of methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate (CID 58427969) is methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate is COC(=O)C1(N(O)C(=O)Cc2c(C)cc(C)cc2Cl)CCN(OC)CC1.
What is the InChIKey of methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
The InChIKey is JLIYJLVLUGWGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O5/c1-12-9-13(2)14(15(19)10-12)11-16(22)21(24)18(17(23)25-3)5-7-20(26-4)8-6-18/h9-10,24H,5-8,11H2,1-4H3.
What are the key properties of methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-chloro-4,6-dimethylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate is sourced from PubChem (CID 58427969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).