2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid

C19H24N2O4 — CID 66731603

IUPAC2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESCC(C)(C)c1cccc(C2CC(c3cc(=O)[nH]o3)CCN2C(=O)O)c1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)14-6-4-5-12(9-14)15-10-13(7-8-21(15)18(23)24)16-11-17(22)20-25-16/h4-6,9,11,13,15H,7-8,10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyKQTMPHJPBQWBJD-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.86
Rot. Bonds2

About 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid

2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 66731603) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
PubChem CID66731603
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
SMILESCC(C)(C)c1cccc(C2CC(c3cc(=O)[nH]o3)CCN2C(=O)O)c1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)14-6-4-5-12(9-14)15-10-13(7-8-21(15)18(23)24)16-11-17(22)20-25-16/h4-6,9,11,13,15H,7-8,10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyKQTMPHJPBQWBJD-UHFFFAOYSA-N
XLogP3.86
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 141283127
(2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283100
(2R,4S)-2-(2,4-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283094
(2S,4S)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283139
(2R,4R)-2-(4-chloro-2-fluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283089
(2R,4S)-2-(1-methyltetrazol-5-yl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283067
(2S,4R)-2-[(2,6-difluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283137
(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283133
methyl 2-benzyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731658
(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283158
methyl (2R,4R)-2-(4-chloro-3,5-difluorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 131730423
2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123644575

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid (CID 66731603) is 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is CC(C)(C)c1cccc(C2CC(c3cc(=O)[nH]o3)CCN2C(=O)O)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
The InChIKey is KQTMPHJPBQWBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-19(2,3)14-6-4-5-12(9-14)15-10-13(7-8-21(15)18(23)24)16-11-17(22)20-25-16/h4-6,9,11,13,15H,7-8,10H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid?
2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66731603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).