[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate

C24H28N2O4 — CID 37167988

IUPAC[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
SMILESCC(=O)N1CCC[C@H](C(=O)O[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-16-12-17(2)14-21(13-16)25-23(28)22(19-8-5-4-6-9-19)30-24(29)20-10-7-11-26(15-20)18(3)27/h4-6,8-9,12-14,20,22H,7,10-11,15H2,1-3H3,(H,25,28)/t20-,22-/m0/s1
InChIKeyKBLXUUVPGJLFDL-UNMCSNQZSA-N
MW408.50 g/mol
LogP3.78
Rot. Bonds5

About [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate

[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate (PubChem CID 37167988) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
PubChem CID37167988
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
SMILESCC(=O)N1CCC[C@H](C(=O)O[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)C1
InChIInChI=1S/C24H28N2O4/c1-16-12-17(2)14-21(13-16)25-23(28)22(19-8-5-4-6-9-19)30-24(29)20-10-7-11-26(15-20)18(3)27/h4-6,8-9,12-14,20,22H,7,10-11,15H2,1-3H3,(H,25,28)/t20-,22-/m0/s1
InChIKeyKBLXUUVPGJLFDL-UNMCSNQZSA-N
XLogP3.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate?
The IUPAC name of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate (CID 37167988) is [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate.
What is the SMILES notation for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate?
The canonical SMILES for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate is CC(=O)N1CCC[C@H](C(=O)O[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)C1.
What is the InChIKey of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate?
The InChIKey is KBLXUUVPGJLFDL-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-12-17(2)14-21(13-16)25-23(28)22(19-8-5-4-6-9-19)30-24(29)20-10-7-11-26(15-20)18(3)27/h4-6,8-9,12-14,20,22H,7,10-11,15H2,1-3H3,(H,25,28)/t20-,22-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate?
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate is sourced from PubChem (CID 37167988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).