3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione

C17H29NO3 — CID 10913447

IUPAC3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione
SMILESCCCCC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C17H29NO3/c1-5-7-11-14(19)13-10-8-9-12-18(13)16(21)15(20)17(3,4)6-2/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyABWVHMRPSGGLNQ-ZDUSSCGKSA-N
MW295.42 g/mol
LogP3.13
Rot. Bonds7

About 3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione (PubChem CID 10913447) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione
PubChem CID10913447
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione
SMILESCCCCC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C17H29NO3/c1-5-7-11-14(19)13-10-8-9-12-18(13)16(21)15(20)17(3,4)6-2/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyABWVHMRPSGGLNQ-ZDUSSCGKSA-N
XLogP3.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.13
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-pentanoylpiperidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione (CID 10913447) is 3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione is CCCCC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione?
The InChIKey is ABWVHMRPSGGLNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-7-11-14(19)13-10-8-9-12-18(13)16(21)15(20)17(3,4)6-2/h13H,5-12H2,1-4H3/t13-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione has a molecular weight of 295.42 g/mol, XLogP of 3.13, 7 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-pentanoylpiperidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 10913447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).