tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate

C24H29NO3 — CID 139092819

IUPACtert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate
SMILESCc1ccccc1[C@@H]1CC(=O)C[C@@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO3/c1-17-10-8-9-13-21(17)22-16-20(26)15-19(14-18-11-6-5-7-12-18)25(22)23(27)28-24(2,3)4/h5-13,19,22H,14-16H2,1-4H3/t19-,22+/m1/s1
InChIKeyZNSYRMZEGZHSJZ-KNQAVFIVSA-N
MW379.50 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate

tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate (PubChem CID 139092819) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate
PubChem CID139092819
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Nametert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate
SMILESCc1ccccc1[C@@H]1CC(=O)C[C@@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO3/c1-17-10-8-9-13-21(17)22-16-20(26)15-19(14-18-11-6-5-7-12-18)25(22)23(27)28-24(2,3)4/h5-13,19,22H,14-16H2,1-4H3/t19-,22+/m1/s1
InChIKeyZNSYRMZEGZHSJZ-KNQAVFIVSA-N
XLogP5.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate (CID 139092819) is tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate is Cc1ccccc1[C@@H]1CC(=O)C[C@@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is ZNSYRMZEGZHSJZ-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H29NO3/c1-17-10-8-9-13-21(17)22-16-20(26)15-19(14-18-11-6-5-7-12-18)25(22)23(27)28-24(2,3)4/h5-13,19,22H,14-16H2,1-4H3/t19-,22+/m1/s1.
What are the key properties of tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate?
tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 139092819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).