4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid

C14H19BrN2O4 — CID 67453497

IUPAC4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2coc(C3CCOCC3Br)n2)CC1
InChIInChI=1S/C14H19BrN2O4/c15-11-7-20-6-3-10(11)13-16-12(8-21-13)9-1-4-17(5-2-9)14(18)19/h8-11H,1-7H2,(H,18,19)
InChIKeyXMUZKFTUJDMOBC-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.80
Rot. Bonds2

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

4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid (PubChem CID 67453497) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid
PubChem CID67453497
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2coc(C3CCOCC3Br)n2)CC1
InChIInChI=1S/C14H19BrN2O4/c15-11-7-20-6-3-10(11)13-16-12(8-21-13)9-1-4-17(5-2-9)14(18)19/h8-11H,1-7H2,(H,18,19)
InChIKeyXMUZKFTUJDMOBC-UHFFFAOYSA-N
XLogP2.80
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid (CID 67453497) is 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2coc(C3CCOCC3Br)n2)CC1.
What is the InChIKey of 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid?
The InChIKey is XMUZKFTUJDMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c15-11-7-20-6-3-10(11)13-16-12(8-21-13)9-1-4-17(5-2-9)14(18)19/h8-11H,1-7H2,(H,18,19).
What are the key properties of 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid?
4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid has a molecular weight of 359.22 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromooxan-4-yl)-1,3-oxazol-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67453497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).