1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione

C14H23NO3 — CID 58226522

IUPAC1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCC1C(=O)CC(C)C
InChIInChI=1S/C14H23NO3/c1-10(2)9-13(17)12-5-4-8-15(12)14(18)7-6-11(3)16/h10,12H,4-9H2,1-3H3
InChIKeyZJOAFYQUGOKSAB-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.96
Rot. Bonds6

About 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione

1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione (PubChem CID 58226522) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione
PubChem CID58226522
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCC1C(=O)CC(C)C
InChIInChI=1S/C14H23NO3/c1-10(2)9-13(17)12-5-4-8-15(12)14(18)7-6-11(3)16/h10,12H,4-9H2,1-3H3
InChIKeyZJOAFYQUGOKSAB-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
3-methyl-1-[1-[1-(1-propan-2-ylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]butan-1-one
CID 177276661
1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione
CID 138721650
ethane;5-methylhexan-2-one;(2S)-N-methyl-1-pentanoylpyrrolidine-2-carboxamide
CID 156846202
N-ethyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170386383
N'-hydroxy-1-(4-methylpentanoyl)pyrrolidine-2-carboximidamide
CID 77036265
(2S)-1-[(2S)-1-(7-methyl-4-oxooctanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175767330
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
(2S)-1-[5-oxo-5-(propan-2-ylamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119366095
3-methyl-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 110285986
1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157681

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione (CID 58226522) is 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCCC1C(=O)CC(C)C.
What is the InChIKey of 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione?
The InChIKey is ZJOAFYQUGOKSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)9-13(17)12-5-4-8-15(12)14(18)7-6-11(3)16/h10,12H,4-9H2,1-3H3.
What are the key properties of 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione?
1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione has a molecular weight of 253.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 58226522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).