2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

C24H25FN6O3 — CID 122444385

IUPAC2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CCN1C(=O)O
InChIInChI=1S/C24H25FN6O3/c1-24(2,3)21-11-15(8-9-30(21)23(32)33)22-27-19-10-14(4-7-20(19)34-22)17-6-5-16(12-18(17)25)31-13-26-28-29-31/h4-7,10,12-13,15,21H,8-9,11H2,1-3H3,(H,32,33)
InChIKeyZSXVWLIXAXBOGV-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.88
Rot. Bonds3

About 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 122444385) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
PubChem CID122444385
Molecular FormulaC24H25FN6O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC Name2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CCN1C(=O)O
InChIInChI=1S/C24H25FN6O3/c1-24(2,3)21-11-15(8-9-30(21)23(32)33)22-27-19-10-14(4-7-20(19)34-22)17-6-5-16(12-18(17)25)31-13-26-28-29-31/h4-7,10,12-13,15,21H,8-9,11H2,1-3H3,(H,32,33)
InChIKeyZSXVWLIXAXBOGV-UHFFFAOYSA-N
XLogP4.88
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (CID 122444385) is 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is ZSXVWLIXAXBOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3/c1-24(2,3)21-11-15(8-9-30(21)23(32)33)22-27-19-10-14(4-7-20(19)34-22)17-6-5-16(12-18(17)25)31-13-26-28-29-31/h4-7,10,12-13,15,21H,8-9,11H2,1-3H3,(H,32,33).
What are the key properties of 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 464.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122444385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).