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

C16H27NO3 — CID 11087219

IUPAC3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione
SMILESCCCCC(=O)[C@@H]1CCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C16H27NO3/c1-5-7-10-13(18)12-9-8-11-17(12)15(20)14(19)16(3,4)6-2/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyOASVPLXLSUCYOV-LBPRGKRZSA-N
MW281.40 g/mol
LogP2.74
Rot. Bonds7

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

3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione (PubChem CID 11087219) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione
PubChem CID11087219
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione
SMILESCCCCC(=O)[C@@H]1CCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C16H27NO3/c1-5-7-10-13(18)12-9-8-11-17(12)15(20)14(19)16(3,4)6-2/h12H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyOASVPLXLSUCYOV-LBPRGKRZSA-N
XLogP2.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[(2S)-2-pentanoylpiperidin-1-yl]pentane-1,2-dione
CID 10913447
1-[(5S)-5-acetyl-2,3,3-trimethylpyrrolidin-1-yl]propan-1-one
CID 163671288
1-(2-Butanoylpiperidin-1-yl)-3,3-dimethylpentane-1,2-dione
CID 44338136
(2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one
CID 143953687
2-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile
CID 9837594
2-[1-(3,3-Dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]acetonitrile
CID 18331163
3,3-Dimethyl-1-pyrrolidin-1-ylpentane-1,2-dione
CID 18331168
1-(2,5-Dipropylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 18735420
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
1-(2-Pentanoylpyrrolidin-1-yl)propane-1,2-dione
CID 20647195
1-[1-(2,2-Dimethylpropanoyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 21040189
3,3-Dimethyl-1-(2-pent-4-enoylpyrrolidinyl)pentane-1,2-dione
CID 22257788

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione (CID 11087219) is 3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione is CCCCC(=O)[C@@H]1CCCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of 3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione?
The InChIKey is OASVPLXLSUCYOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-7-10-13(18)12-9-8-11-17(12)15(20)14(19)16(3,4)6-2/h12H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[(2S)-2-pentanoylpyrrolidin-1-yl]pentane-1,2-dione has a molecular weight of 281.40 g/mol, XLogP of 2.74, 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-pentanoylpyrrolidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 11087219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).