1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid

C16H17BrN2O3 — CID 119907505

IUPAC1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ncc(-c3cccc(Br)c3)o2)CC1
InChIInChI=1S/C16H17BrN2O3/c17-13-3-1-2-12(8-13)14-9-18-15(22-14)10-19-6-4-11(5-7-19)16(20)21/h1-3,8-9,11H,4-7,10H2,(H,20,21)
InChIKeyKJJQTOAQXCUNDV-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.40
Rot. Bonds4

About 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid

1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 119907505) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID119907505
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ncc(-c3cccc(Br)c3)o2)CC1
InChIInChI=1S/C16H17BrN2O3/c17-13-3-1-2-12(8-13)14-9-18-15(22-14)10-19-6-4-11(5-7-19)16(20)21/h1-3,8-9,11H,4-7,10H2,(H,20,21)
InChIKeyKJJQTOAQXCUNDV-UHFFFAOYSA-N
XLogP3.40
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119906619
1-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119907746
1-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119907230
1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-N-methylpiperidin-3-amine
CID 119919861
(3S,4R)-1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760956
1-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030493
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907162
1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 112798635
5-(3-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 71864980
1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid
CID 136555565
[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 38146026
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
CID 95404985

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid (CID 119907505) is 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ncc(-c3cccc(Br)c3)o2)CC1.
What is the InChIKey of 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is KJJQTOAQXCUNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c17-13-3-1-2-12(8-13)14-9-18-15(22-14)10-19-6-4-11(5-7-19)16(20)21/h1-3,8-9,11H,4-7,10H2,(H,20,21).
What are the key properties of 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid?
1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 365.23 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119907505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).