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

C18H24BrFN2O4 — CID 58537916

IUPACmethyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(N(C)C(=O)Cc2cc(Br)c(F)cc2C)CCN(OC)CC1
InChIInChI=1S/C18H24BrFN2O4/c1-12-9-15(20)14(19)10-13(12)11-16(23)21(2)18(17(24)25-3)5-7-22(26-4)8-6-18/h9-10H,5-8,11H2,1-4H3
InChIKeyIHIFYHVOWHABLG-UHFFFAOYSA-N
MW431.30 g/mol
LogP2.47
Rot. Bonds5

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

methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate (PubChem CID 58537916) has the molecular formula C18H24BrFN2O4 and a molecular weight of 431.30 g/mol. Its IUPAC name is methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate
PubChem CID58537916
Molecular FormulaC18H24BrFN2O4
Molecular Weight431.30 g/mol
Exact Mass430.09
IUPAC Namemethyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(N(C)C(=O)Cc2cc(Br)c(F)cc2C)CCN(OC)CC1
InChIInChI=1S/C18H24BrFN2O4/c1-12-9-15(20)14(19)10-13(12)11-16(23)21(2)18(17(24)25-3)5-7-22(26-4)8-6-18/h9-10H,5-8,11H2,1-4H3
InChIKeyIHIFYHVOWHABLG-UHFFFAOYSA-N
XLogP2.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate?
The IUPAC name of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate (CID 58537916) is methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate is COC(=O)C1(N(C)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]-methylamino]-1-methoxypiperidine-4-carboxylate?
The InChIKey is IHIFYHVOWHABLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrFN2O4/c1-12-9-15(20)14(19)10-13(12)11-16(23)21(2)18(17(24)25-3)5-7-22(26-4)8-6-18/h9-10H,5-8,11H2,1-4H3.
What are the key properties of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate?
methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate has a molecular weight of 431.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]-methylamino]-1-methoxypiperidine-4-carboxylate is sourced from PubChem (CID 58537916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).