tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate

C17H22FNO3 — CID 54596033

IUPACtert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
SMILESCc1ccc(F)cc1C1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C17H22FNO3/c1-11-5-6-12(18)9-14(11)13-7-8-19(10-15(13)20)16(21)22-17(2,3)4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyPPWAKKGLULDEPW-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate

tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate (PubChem CID 54596033) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
PubChem CID54596033
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
SMILESCc1ccc(F)cc1C1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C17H22FNO3/c1-11-5-6-12(18)9-14(11)13-7-8-19(10-15(13)20)16(21)22-17(2,3)4/h5-6,9,13H,7-8,10H2,1-4H3
InChIKeyPPWAKKGLULDEPW-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 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate
CID 46231249
Tert-butyl 4-(1-(2-(3-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53317210
Tert-butyl 4-(1-(2-(2-fluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53318501
Tert-butyl 4-(1-(2-(2,6-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53321124
Tert-butyl 4-(1-(2-(2,5-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53322450
Tert-butyl 4-(1-(2-(2,3-difluorophenyl)acetamido)propan-2-yl)piperidine-1-carboxylate
CID 53323811
tert-Butyl 3-benzyl-4-oxopiperidine-1-carboxylate
CID 44607713
Tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
CID 155566683
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
4-(4-Fluoro-benzoyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 7016484
Tert-butyl 4-benzoylpiperidine-1-carboxylate
CID 10827307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate (CID 54596033) is tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate is Cc1ccc(F)cc1C1CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate?
The InChIKey is PPWAKKGLULDEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-5-6-12(18)9-14(11)13-7-8-19(10-15(13)20)16(21)22-17(2,3)4/h5-6,9,13H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate?
tert-butyl 4-(5-fluoro-2-methylphenyl)-3-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 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 54596033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).