1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate

C26H33NO4 — CID 10836057

IUPAC1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-26(2,3)31-25(29)27-19-11-10-16-22(27)24(28)30-23(21-14-8-5-9-15-21)18-17-20-12-6-4-7-13-20/h4-9,12-15,22-23H,10-11,16-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyBNJUNFGULOBXTN-XZOQPEGZSA-N
MW423.55 g/mol
LogP5.69
Rot. Bonds6

About 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate (PubChem CID 10836057) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
PubChem CID10836057
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H33NO4/c1-26(2,3)31-25(29)27-19-11-10-16-22(27)24(28)30-23(21-14-8-5-9-15-21)18-17-20-12-6-4-7-13-20/h4-9,12-15,22-23H,10-11,16-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyBNJUNFGULOBXTN-XZOQPEGZSA-N
XLogP5.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
3-[1-[(2S)-1-acetylpiperidine-2-carbonyl]oxy-3-phenylpropyl]benzoic acid
CID 160966075
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
[(1R)-1,3-diphenylpropyl] 1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67632989
1,3-diphenylpropyl (2S)-1-[3,3-dimethyl-2-oxo-4-(2-trimethylsilylethoxymethoxy)butanoyl]piperidine-2-carboxylate
CID 67575282
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-[2,2-dimethyl-3-(propanoylamino)propanoyl]piperidine-2-carboxylate
CID 162647919
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 56940721

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate (CID 10836057) is 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate?
The InChIKey is BNJUNFGULOBXTN-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H33NO4/c1-26(2,3)31-25(29)27-19-11-10-16-22(27)24(28)30-23(21-14-8-5-9-15-21)18-17-20-12-6-4-7-13-20/h4-9,12-15,22-23H,10-11,16-19H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate has a molecular weight of 423.55 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate is sourced from PubChem (CID 10836057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).