tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate

C17H23NO3 — CID 124582841

IUPACtert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C=O)CC[C@H]1c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-11-13(12-19)9-10-15(18)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyKYWMLIOJOANECQ-ZFWWWQNUSA-N
MW289.38 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate (PubChem CID 124582841) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
PubChem CID124582841
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C=O)CC[C@H]1c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-11-13(12-19)9-10-15(18)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyKYWMLIOJOANECQ-ZFWWWQNUSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2R,5S)-5-formyl-2-methylpiperidine-1-carboxylate
CID 124680509
tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
CID 176768469
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate (CID 124582841) is tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C=O)CC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate?
The InChIKey is KYWMLIOJOANECQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-11-13(12-19)9-10-15(18)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 124582841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).