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

C17H22BrFN2O4 — CID 59614598

IUPACmethyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(Br)c(F)cc2C)CCN(OC)CC1
InChIInChI=1S/C17H22BrFN2O4/c1-11-8-14(19)13(18)9-12(11)10-15(22)20-17(16(23)24-2)4-6-21(25-3)7-5-17/h8-9H,4-7,10H2,1-3H3,(H,20,22)
InChIKeyCPOCDNFXWUKLLB-UHFFFAOYSA-N
MW417.28 g/mol
LogP2.12
Rot. Bonds5

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

methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate (PubChem CID 59614598) has the molecular formula C17H22BrFN2O4 and a molecular weight of 417.28 g/mol. Its IUPAC name is methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate
PubChem CID59614598
Molecular FormulaC17H22BrFN2O4
Molecular Weight417.28 g/mol
Exact Mass416.07
IUPAC Namemethyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(Br)c(F)cc2C)CCN(OC)CC1
InChIInChI=1S/C17H22BrFN2O4/c1-11-8-14(19)13(18)9-12(11)10-15(22)20-17(16(23)24-2)4-6-21(25-3)7-5-17/h8-9H,4-7,10H2,1-3H3,(H,20,22)
InChIKeyCPOCDNFXWUKLLB-UHFFFAOYSA-N
XLogP2.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
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]amino]-1-methoxypiperidine-4-carboxylate?
The IUPAC name of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate (CID 59614598) is methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate is COC(=O)C1(NC(=O)Cc2cc(Br)c(F)cc2C)CCN(OC)CC1.
What is the InChIKey of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate?
The InChIKey is CPOCDNFXWUKLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O4/c1-11-8-14(19)13(18)9-12(11)10-15(22)20-17(16(23)24-2)4-6-21(25-3)7-5-17/h8-9H,4-7,10H2,1-3H3,(H,20,22).
What are the key properties of methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate?
methyl 4-[[2-(5-bromo-4-fluoro-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate has a molecular weight of 417.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 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]amino]-1-methoxypiperidine-4-carboxylate is sourced from PubChem (CID 59614598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).