3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione

C22H31NO3 — CID 11728032

IUPAC3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCc1ccccc1
InChIInChI=1S/C22H31NO3/c1-4-22(2,3)20(25)21(26)23-16-9-8-14-18(23)19(24)15-10-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1
InChIKeyYEWAPFKTDRVDLG-SFHVURJKSA-N
MW357.49 g/mol
LogP3.96
Rot. Bonds8

About 3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione (PubChem CID 11728032) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione
PubChem CID11728032
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCc1ccccc1
InChIInChI=1S/C22H31NO3/c1-4-22(2,3)20(25)21(26)23-16-9-8-14-18(23)19(24)15-10-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1
InChIKeyYEWAPFKTDRVDLG-SFHVURJKSA-N
XLogP3.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione (CID 11728032) is 3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCc1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione?
The InChIKey is YEWAPFKTDRVDLG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-22(2,3)20(25)21(26)23-16-9-8-14-18(23)19(24)15-10-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione has a molecular weight of 357.49 g/mol, XLogP of 3.96, 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-(4-phenylbutanoyl)piperidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 11728032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).