4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

About 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid

4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 25127051) has the molecular formula C34H35FN4O6 and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name	4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID	25127051
Molecular Formula	C34H35FN4O6
Molecular Weight	614.67 g/mol
Exact Mass	614.25
IUPAC Name	4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILES	CC(C)(C)NC(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1
InChI	InChI=1S/C34H35FN4O6/c1-33(2,3)37-28(40)21-44-32(43)34(31(41)42)15-17-39(18-16-34)20-22-9-11-24(12-10-22)29-36-30(45-38-29)25-13-14-26(27(35)19-25)23-7-5-4-6-8-23/h4-14,19H,15-18,20-21H2,1-3H3,(H,37,40)(H,41,42)
InChIKey	UWASCVPNPOOKPV-UHFFFAOYSA-N
XLogP	5.33
TPSA	134.86 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 25127051) is 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is CC(C)(C)NC(=O)COC(=O)C1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)c(F)c4)n3)cc2)CC1.

What is the InChIKey of 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is UWASCVPNPOOKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O6/c1-33(2,3)37-28(40)21-44-32(43)34(31(41)42)15-17-39(18-16-34)20-22-9-11-24(12-10-22)29-36-30(45-38-29)25-13-14-26(27(35)19-25)23-7-5-4-6-8-23/h4-14,19H,15-18,20-21H2,1-3H3,(H,37,40)(H,41,42).

What are the key properties of 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid?

4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 614.67 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(tert-butylamino)-2-oxoethoxy]carbonyl-1-[[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 25127051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).