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

C24H35NO3 — CID 10091499

IUPAC3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1ccccc1
InChIInChI=1S/C24H35NO3/c1-4-24(2,3)22(27)23(28)25-18-12-11-16-20(25)21(26)17-10-6-9-15-19-13-7-5-8-14-19/h5,7-8,13-14,20H,4,6,9-12,15-18H2,1-3H3/t20-/m0/s1
InChIKeyWFJCJROZXOJFAE-FQEVSTJZSA-N
MW385.55 g/mol
LogP4.74
Rot. Bonds10

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

3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione (PubChem CID 10091499) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione
PubChem CID10091499
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1ccccc1
InChIInChI=1S/C24H35NO3/c1-4-24(2,3)22(27)23(28)25-18-12-11-16-20(25)21(26)17-10-6-9-15-19-13-7-5-8-14-19/h5,7-8,13-14,20H,4,6,9-12,15-18H2,1-3H3/t20-/m0/s1
InChIKeyWFJCJROZXOJFAE-FQEVSTJZSA-N
XLogP4.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.74
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]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione (CID 10091499) is 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione is CCC(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]pentane-1,2-dione?
The InChIKey is WFJCJROZXOJFAE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H35NO3/c1-4-24(2,3)22(27)23(28)25-18-12-11-16-20(25)21(26)17-10-6-9-15-19-13-7-5-8-14-19/h5,7-8,13-14,20H,4,6,9-12,15-18H2,1-3H3/t20-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[(2S)-2-(6-phenylhexanoyl)piperidin-1-yl]pentane-1,2-dione has a molecular weight of 385.55 g/mol, XLogP of 4.74, 10 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]pentane-1,2-dione is sourced from PubChem (CID 10091499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).