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

C17H23BrN2O4 — CID 86691808

IUPACmethyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(Br)ccc2C)CCN(OC)CC1
InChIInChI=1S/C17H23BrN2O4/c1-12-4-5-14(18)10-13(12)11-15(21)19-17(16(22)23-2)6-8-20(24-3)9-7-17/h4-5,10H,6-9,11H2,1-3H3,(H,19,21)
InChIKeyUWVXRQSPKYWNDJ-UHFFFAOYSA-N
MW399.29 g/mol
LogP1.99
Rot. Bonds5

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

methyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate (PubChem CID 86691808) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is methyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate
PubChem CID86691808
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Namemethyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate
SMILESCOC(=O)C1(NC(=O)Cc2cc(Br)ccc2C)CCN(OC)CC1
InChIInChI=1S/C17H23BrN2O4/c1-12-4-5-14(18)10-13(12)11-15(21)19-17(16(22)23-2)6-8-20(24-3)9-7-17/h4-5,10H,6-9,11H2,1-3H3,(H,19,21)
InChIKeyUWVXRQSPKYWNDJ-UHFFFAOYSA-N
XLogP1.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 51.99
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-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate?
The IUPAC name of methyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate (CID 86691808) is methyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate is COC(=O)C1(NC(=O)Cc2cc(Br)ccc2C)CCN(OC)CC1.
What is the InChIKey of methyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate?
The InChIKey is UWVXRQSPKYWNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-12-4-5-14(18)10-13(12)11-15(21)19-17(16(22)23-2)6-8-20(24-3)9-7-17/h4-5,10H,6-9,11H2,1-3H3,(H,19,21).
What are the key properties of methyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate?
methyl 4-[[2-(5-bromo-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 1.99, 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-2-methylphenyl)acetyl]amino]-1-methoxypiperidine-4-carboxylate is sourced from PubChem (CID 86691808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).