tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate

C18H25NO3 — CID 15637731

IUPACtert-butyl (2S)-2-phenacylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-12-8-7-11-15(19)13-16(20)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3/t15-/m0/s1
InChIKeyAEPWUKVDOQDGAY-HNNXBMFYSA-N
MW303.40 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate

tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate (PubChem CID 15637731) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-phenacylpiperidine-1-carboxylate
PubChem CID15637731
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl (2S)-2-phenacylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-12-8-7-11-15(19)13-16(20)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3/t15-/m0/s1
InChIKeyAEPWUKVDOQDGAY-HNNXBMFYSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tolperisone
CID 5511
Eperisone
CID 3236
Tolperisone Hydrochloride
CID 92965
Eperisone Hydrochloride
CID 123698
3-Piperidinopropiophenone hydrochloride
CID 70171
1-Phenyl-5-(piperidin-1-yl)pentan-1-one
CID 262634
3-[Methyl(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
CID 408365
Lobelanine
CID 442647
3-Piperidinopropiophenone
CID 70172
2-Piperidino butyrophenone
CID 20461540
2-(N-Pyrrolidinyl)-3''-methylpropiophenone
CID 45141807
1-Methylpiperidin-4-yl phenyl methanone
CID 3577020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate (CID 15637731) is tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate?
The InChIKey is AEPWUKVDOQDGAY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-12-8-7-11-15(19)13-16(20)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate?
tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate is sourced from PubChem (CID 15637731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).