1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione

C15H23NO4 — CID 59968446

IUPAC1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione
SMILESCOC1(C(=O)C(=O)N2CCC[C@H]2C(C)=O)CCCCC1
InChIInChI=1S/C15H23NO4/c1-11(17)12-7-6-10-16(12)14(19)13(18)15(20-2)8-4-3-5-9-15/h12H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyIFVBMUXQAYYRSH-LBPRGKRZSA-N
MW281.35 g/mol
LogP1.48
Rot. Bonds4

About 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione

1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione (PubChem CID 59968446) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione
PubChem CID59968446
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione
SMILESCOC1(C(=O)C(=O)N2CCC[C@H]2C(C)=O)CCCCC1
InChIInChI=1S/C15H23NO4/c1-11(17)12-7-6-10-16(12)14(19)13(18)15(20-2)8-4-3-5-9-15/h12H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyIFVBMUXQAYYRSH-LBPRGKRZSA-N
XLogP1.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
CID 59063523
1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 22064796
1-(1-methoxycycloheptyl)ethanone
CID 83225564
1-[(2R)-1-acetylpiperidin-2-yl]ethanone
CID 58356057
(2R)-1-(4-methoxypiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 114284514
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114
1-(2-acetylpyrrolidin-1-yl)-2-aminoethanone;ethane
CID 166119423
1-[(2S)-1-(4,4-dimethylpent-1-en-2-yl)pyrrolidin-2-yl]ethanone
CID 142882538
(2S)-1-[(2R)-2-acetylpyrrolidin-1-yl]-2-aminopropan-1-one
CID 59945910
N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]formamide
CID 171566777
tert-butyl (2S)-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 106828171
1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione
CID 138721650

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione?
The IUPAC name of 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione (CID 59968446) is 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione.
What is the SMILES notation for 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione?
The canonical SMILES for 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione is COC1(C(=O)C(=O)N2CCC[C@H]2C(C)=O)CCCCC1.
What is the InChIKey of 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione?
The InChIKey is IFVBMUXQAYYRSH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(17)12-7-6-10-16(12)14(19)13(18)15(20-2)8-4-3-5-9-15/h12H,3-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione?
1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione has a molecular weight of 281.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione is sourced from PubChem (CID 59968446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).