methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate

C17H22BrFN2O5 — CID 58428030

IUPACmethyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2cc(Br)c(F)cc2C)CCN(OC)CC1
InChIInChI=1S/C17H22BrFN2O5/c1-11-8-14(19)13(18)9-12(11)10-15(22)21(24)17(16(23)25-2)4-6-20(26-3)7-5-17/h8-9,24H,4-7,10H2,1-3H3
InChIKeyVSABDDRCLNUZQR-UHFFFAOYSA-N
MW433.27 g/mol
LogP2.23
Rot. Bonds5

About methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate

methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate (PubChem CID 58428030) has the molecular formula C17H22BrFN2O5 and a molecular weight of 433.27 g/mol. Its IUPAC name is methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
PubChem CID58428030
Molecular FormulaC17H22BrFN2O5
Molecular Weight433.27 g/mol
Exact Mass432.07
IUPAC Namemethyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(N(O)C(=O)Cc2cc(Br)c(F)cc2C)CCN(OC)CC1
InChIInChI=1S/C17H22BrFN2O5/c1-11-8-14(19)13(18)9-12(11)10-15(22)21(24)17(16(23)25-2)4-6-20(26-3)7-5-17/h8-9,24H,4-7,10H2,1-3H3
InChIKeyVSABDDRCLNUZQR-UHFFFAOYSA-N
XLogP2.23
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 52.23
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

CID 58031249
CID 58031249
CID 58427957
CID 58427957
CID 58428000
CID 58428000
CID 58428149
CID 58428149
CID 58428158
CID 58428158
CID 58428192
CID 58428192
CID 58428197
CID 58428197
CID 58537916
CID 58537916
CID 58537930
CID 58537930
CID 58537936
CID 58537936
CID 59614596
CID 59614596
CID 59614598
CID 59614598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
The IUPAC name of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate (CID 58428030) is methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate is COC(=O)C1(N(O)C(=O)Cc2cc(Br)c(F)cc2C)CCN(OC)CC1.
What is the InChIKey of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
The InChIKey is VSABDDRCLNUZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O5/c1-11-8-14(19)13(18)9-12(11)10-15(22)21(24)17(16(23)25-2)4-6-20(26-3)7-5-17/h8-9,24H,4-7,10H2,1-3H3.
What are the key properties of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate?
methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate has a molecular weight of 433.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-hydroxyamino]-1-methoxypiperidine-4-carboxylate is sourced from PubChem (CID 58428030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).