1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione

C18H28N2O4 — CID 138721650

IUPAC1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(C)C
InChIInChI=1S/C18H28N2O4/c1-12(2)16(22)8-9-17(23)19-10-5-7-15(19)18(24)20-11-4-6-14(20)13(3)21/h12,14-15H,4-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyWEXHJFFVNNUIKG-GJZGRUSLSA-N
MW336.43 g/mol
LogP1.56
Rot. Bonds6

About 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione

1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione (PubChem CID 138721650) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione
PubChem CID138721650
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione
SMILESCC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(C)C
InChIInChI=1S/C18H28N2O4/c1-12(2)16(22)8-9-17(23)19-10-5-7-15(19)18(24)20-11-4-6-14(20)13(3)21/h12,14-15H,4-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyWEXHJFFVNNUIKG-GJZGRUSLSA-N
XLogP1.56
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione with MolForge

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Related Compounds

(2S)-1-[(2S)-1-(7-methyl-4-oxooctanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175767330
1-(2-acetylpyrrolidin-1-yl)-2-aminoethanone;ethane
CID 166119423
(2R)-1-(1-butanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 145005819
1-[2-(3-methylbutanoyl)pyrrolidin-1-yl]pentane-1,4-dione
CID 58226522
N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]formamide
CID 171566777
N-[1-(2-acetylpyrrolidin-1-yl)-1-oxopropan-2-yl]-1-(3-iodopropanoyl)pyrrolidine-2-carboxamide
CID 155261171
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271
(2S)-1-[(2R)-2-acetylpyrrolidin-1-yl]-2-aminopropan-1-one
CID 59945910
N-methyl-1-[1-[4-(methylamino)butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 155261104
1-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 53015946
1-[(2R)-2-(azepane-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 94582616
2-[2-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]phenyl]acetic acid
CID 22888721

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione?
The IUPAC name of 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione (CID 138721650) is 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione is CC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(C)C.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione?
The InChIKey is WEXHJFFVNNUIKG-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-12(2)16(22)8-9-17(23)19-10-5-7-15(19)18(24)20-11-4-6-14(20)13(3)21/h12,14-15H,4-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione?
1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione has a molecular weight of 336.43 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione is sourced from PubChem (CID 138721650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).