1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

C22H22N2O4 — CID 119168309

IUPAC1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(CCc1nc2ccccc2o1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O4/c25-20(11-10-19-23-17-8-4-5-9-18(17)28-19)24-14-12-22(13-15-24,21(26)27)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,26,27)
InChIKeyHANUXARHERMTKQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.41
Rot. Bonds5

About 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119168309) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID119168309
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESO=C(CCc1nc2ccccc2o1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O4/c25-20(11-10-19-23-17-8-4-5-9-18(17)28-19)24-14-12-22(13-15-24,21(26)27)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,26,27)
InChIKeyHANUXARHERMTKQ-UHFFFAOYSA-N
XLogP3.41
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
4-phenyl-1-(3-pyridin-2-ylpropanoyl)piperidine-4-carboxylic acid
CID 120613659
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
3-(1,3-benzoxazol-2-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9428258
(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980151
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 9120127
4-phenyl-1-[3-(1,3-thiazol-4-yl)propanoyl]piperidine-4-carboxylic acid
CID 84588728
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9120126
1-[5-(dimethylamino)-5-oxopentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168522
1-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338210
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
3-(1,3-benzoxazol-2-yl)-1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95320900

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid (CID 119168309) is 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid is O=C(CCc1nc2ccccc2o1)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is HANUXARHERMTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20(11-10-19-23-17-8-4-5-9-18(17)28-19)24-14-12-22(13-15-24,21(26)27)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,26,27).
What are the key properties of 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119168309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).