3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

C17H19BrN2O4 — CID 167812134

IUPAC3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(CN2CCC(Oc3cccc(Br)c3)CC2)c1C(=O)O
InChIInChI=1S/C17H19BrN2O4/c1-11-16(17(21)22)15(19-24-11)10-20-7-5-13(6-8-20)23-14-4-2-3-12(18)9-14/h2-4,9,13H,5-8,10H2,1H3,(H,21,22)
InChIKeyVAVMORHGSFIJKP-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.49
Rot. Bonds5

About 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 167812134) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID167812134
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(CN2CCC(Oc3cccc(Br)c3)CC2)c1C(=O)O
InChIInChI=1S/C17H19BrN2O4/c1-11-16(17(21)22)15(19-24-11)10-20-7-5-13(6-8-20)23-14-4-2-3-12(18)9-14/h2-4,9,13H,5-8,10H2,1H3,(H,21,22)
InChIKeyVAVMORHGSFIJKP-UHFFFAOYSA-N
XLogP3.49
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (CID 167812134) is 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is Cc1onc(CN2CCC(Oc3cccc(Br)c3)CC2)c1C(=O)O.
What is the InChIKey of 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is VAVMORHGSFIJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-11-16(17(21)22)15(19-24-11)10-20-7-5-13(6-8-20)23-14-4-2-3-12(18)9-14/h2-4,9,13H,5-8,10H2,1H3,(H,21,22).
What are the key properties of 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 395.25 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-bromophenoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 167812134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).