methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate

C17H22ClFN2O5 — CID 58428114

IUPACmethyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2c(F)ccc(C)c2Cl)CCN(OC)CC1
InChIInChI=1S/C17H22ClFN2O5/c1-11-4-5-13(19)12(15(11)18)10-14(22)21(24)17(16(23)25-2)6-8-20(26-3)9-7-17/h4-5,24H,6-10H2,1-3H3
InChIKeyZJJZZVUNPXNADS-UHFFFAOYSA-N
MW388.82 g/mol
LogP2.12
Rot. Bonds5

About methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate

methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate (PubChem CID 58428114) has the molecular formula C17H22ClFN2O5 and a molecular weight of 388.82 g/mol. Its IUPAC name is methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
PubChem CID58428114
Molecular FormulaC17H22ClFN2O5
Molecular Weight388.82 g/mol
Exact Mass388.12
IUPAC Namemethyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2c(F)ccc(C)c2Cl)CCN(OC)CC1
InChIInChI=1S/C17H22ClFN2O5/c1-11-4-5-13(19)12(15(11)18)10-14(22)21(24)17(16(23)25-2)6-8-20(26-3)9-7-17/h4-5,24H,6-10H2,1-3H3
InChIKeyZJJZZVUNPXNADS-UHFFFAOYSA-N
XLogP2.12
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
The IUPAC name of methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate (CID 58428114) is methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate is COC(=O)C1(N(O)C(=O)Cc2c(F)ccc(C)c2Cl)CCN(OC)CC1.
What is the InChIKey of methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
The InChIKey is ZJJZZVUNPXNADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O5/c1-11-4-5-13(19)12(15(11)18)10-14(22)21(24)17(16(23)25-2)6-8-20(26-3)9-7-17/h4-5,24H,6-10H2,1-3H3.
What are the key properties of methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
methyl 4-[[2-(2-chloro-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate has a molecular weight of 388.82 g/mol, XLogP of 2.12, 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-6-fluoro-3-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate is sourced from PubChem (CID 58428114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).