tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate

C17H22FNO3 — CID 90477201

IUPACtert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate
SMILESCc1cc(F)cc(C2CN(C(=O)OC(C)(C)C)CCC2=O)c1
InChIInChI=1S/C17H22FNO3/c1-11-7-12(9-13(18)8-11)14-10-19(6-5-15(14)20)16(21)22-17(2,3)4/h7-9,14H,5-6,10H2,1-4H3
InChIKeyRGXUTDYFFFAOAY-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate

tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate (PubChem CID 90477201) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate
PubChem CID90477201
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate
SMILESCc1cc(F)cc(C2CN(C(=O)OC(C)(C)C)CCC2=O)c1
InChIInChI=1S/C17H22FNO3/c1-11-7-12(9-13(18)8-11)14-10-19(6-5-15(14)20)16(21)22-17(2,3)4/h7-9,14H,5-6,10H2,1-4H3
InChIKeyRGXUTDYFFFAOAY-UHFFFAOYSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 166561621
tert-butyl 3-(4-hydroxy-2-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 66724451
tert-butyl 3-(1-cyclopropylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 168887673
tert-butyl 3-[5-(dimethoxymethyl)-3-pyridinyl]-4-oxopiperidine-1-carboxylate
CID 164734743
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719
tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate
CID 146286050
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate (CID 90477201) is tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate is Cc1cc(F)cc(C2CN(C(=O)OC(C)(C)C)CCC2=O)c1.
What is the InChIKey of tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is RGXUTDYFFFAOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-7-12(9-13(18)8-11)14-10-19(6-5-15(14)20)16(21)22-17(2,3)4/h7-9,14H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate?
tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluoro-5-methylphenyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 90477201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).