tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate

C18H25NO3 — CID 154714536

IUPACtert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate
SMILESCC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-13(20)14-5-7-15(8-6-14)16-9-11-19(12-10-16)17(21)22-18(2,3)4/h5-8,16H,9-12H2,1-4H3
InChIKeyPZONZCXBOBIIRJ-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate

tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate (PubChem CID 154714536) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate
PubChem CID154714536
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate
SMILESCC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-13(20)14-5-7-15(8-6-14)16-9-11-19(12-10-16)17(21)22-18(2,3)4/h5-8,16H,9-12H2,1-4H3
InChIKeyPZONZCXBOBIIRJ-UHFFFAOYSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate (CID 154714536) is tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate is CC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate?
The InChIKey is PZONZCXBOBIIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(20)14-5-7-15(8-6-14)16-9-11-19(12-10-16)17(21)22-18(2,3)4/h5-8,16H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-acetylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 154714536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).