3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione

C23H33NO3 — CID 11014146

IUPAC3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione
SMILESCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1ccccc1
InChIInChI=1S/C23H33NO3/c1-23(2,3)21(26)22(27)24-17-11-10-15-19(24)20(25)16-9-5-8-14-18-12-6-4-7-13-18/h4,6-7,12-13,19H,5,8-11,14-17H2,1-3H3/t19-/m0/s1
InChIKeyKXRWORMMOREIQT-IBGZPJMESA-N
MW371.52 g/mol
LogP4.35
Rot. Bonds8

About 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione

3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione (PubChem CID 11014146) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione
PubChem CID11014146
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione
SMILESCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1ccccc1
InChIInChI=1S/C23H33NO3/c1-23(2,3)21(26)22(27)24-17-11-10-15-19(24)20(25)16-9-5-8-14-18-12-6-4-7-13-18/h4,6-7,12-13,19H,5,8-11,14-17H2,1-3H3/t19-/m0/s1
InChIKeyKXRWORMMOREIQT-IBGZPJMESA-N
XLogP4.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione (CID 11014146) is 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione is CC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione?
The InChIKey is KXRWORMMOREIQT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33NO3/c1-23(2,3)21(26)22(27)24-17-11-10-15-19(24)20(25)16-9-5-8-14-18-12-6-4-7-13-18/h4,6-7,12-13,19H,5,8-11,14-17H2,1-3H3/t19-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione?
3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione has a molecular weight of 371.52 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]butane-1,2-dione is sourced from PubChem (CID 11014146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).