tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate

C18H25NO3 — CID 170718409

IUPACtert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
SMILESCC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H25NO3/c1-13(20)15-10-11-19(17(21)22-18(2,3)4)16(12-15)14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyKQLVHNHQVOYDGL-CVEARBPZSA-N
MW303.40 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate (PubChem CID 170718409) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
PubChem CID170718409
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
SMILESCC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H25NO3/c1-13(20)15-10-11-19(17(21)22-18(2,3)4)16(12-15)14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyKQLVHNHQVOYDGL-CVEARBPZSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
CID 165142124
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
CID 53408006
tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate
CID 175494264
tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
CID 170560960
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
CID 151769994

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate (CID 170718409) is tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate is CC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate?
The InChIKey is KQLVHNHQVOYDGL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(20)15-10-11-19(17(21)22-18(2,3)4)16(12-15)14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 170718409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).