tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate

C22H32FNO3 — CID 138614169

IUPACtert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate
SMILESCCCc1cc(C)cc(F)c1C1(C(C)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32FNO3/c1-7-8-17-13-15(2)14-18(23)19(17)22(16(3)25)9-11-24(12-10-22)20(26)27-21(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyVITLUTFPQCRGOU-UHFFFAOYSA-N
MW377.50 g/mol
LogP4.94
Rot. Bonds4

About tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate

tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate (PubChem CID 138614169) has the molecular formula C22H32FNO3 and a molecular weight of 377.50 g/mol. Its IUPAC name is tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate
PubChem CID138614169
Molecular FormulaC22H32FNO3
Molecular Weight377.50 g/mol
Exact Mass377.24
IUPAC Nametert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate
SMILESCCCc1cc(C)cc(F)c1C1(C(C)=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32FNO3/c1-7-8-17-13-15(2)14-18(23)19(17)22(16(3)25)9-11-24(12-10-22)20(26)27-21(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyVITLUTFPQCRGOU-UHFFFAOYSA-N
XLogP4.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
CID 89285207
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 5,6-difluorospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 10087410
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
tert-butyl 4-(2-amino-2-oxoethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 71623364
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CID 172575429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate (CID 138614169) is tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate is CCCc1cc(C)cc(F)c1C1(C(C)=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate?
The InChIKey is VITLUTFPQCRGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO3/c1-7-8-17-13-15(2)14-18(23)19(17)22(16(3)25)9-11-24(12-10-22)20(26)27-21(4,5)6/h13-14H,7-12H2,1-6H3.
What are the key properties of tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate?
tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate has a molecular weight of 377.50 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-4-(2-fluoro-4-methyl-6-propylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 138614169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).