4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid

C16H15F3N2O4 — CID 66732486

IUPAC4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]o2)CC1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H15F3N2O4/c17-11-4-8(5-12(18)15(11)19)3-10-6-9(1-2-21(10)16(23)24)13-7-14(22)20-25-13/h4-5,7,9-10H,1-3,6H2,(H,20,22)(H,23,24)
InChIKeyBZEROXZDCDXTFA-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.85
Rot. Bonds3

About 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid

4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid (PubChem CID 66732486) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid
PubChem CID66732486
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Name4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(=O)[nH]o2)CC1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H15F3N2O4/c17-11-4-8(5-12(18)15(11)19)3-10-6-9(1-2-21(10)16(23)24)13-7-14(22)20-25-13/h4-5,7,9-10H,1-3,6H2,(H,20,22)(H,23,24)
InChIKeyBZEROXZDCDXTFA-UHFFFAOYSA-N
XLogP2.85
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-2-[(2,6-difluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283137
(2S,4S)-2-[(2-fluorophenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283158
methyl 2-benzyl-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66731658
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 66978701
(2R,4S)-2-(difluoromethyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283133
(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
methyl (2R,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidine-1-carboxylate
CID 87477940
methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate
CID 66735065
methyl 2-[(4-methylsulfonylphenyl)methyl]-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 66735043
(2R,4S)-2-(3,5-dichlorophenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 141283100

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid (CID 66732486) is 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(=O)[nH]o2)CC1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid?
The InChIKey is BZEROXZDCDXTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c17-11-4-8(5-12(18)15(11)19)3-10-6-9(1-2-21(10)16(23)24)13-7-14(22)20-25-13/h4-5,7,9-10H,1-3,6H2,(H,20,22)(H,23,24).
What are the key properties of 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid?
4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-oxazol-5-yl)-2-[(3,4,5-trifluorophenyl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66732486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).