1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid

C14H21NO4 — CID 67662162

IUPAC1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCC(=O)C=C(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H21NO4/c1-3-4-6-11(16)9-10(2)13(17)15-8-5-7-12(15)14(18)19/h9,12H,3-8H2,1-2H3,(H,18,19)
InChIKeyIJHAAYYBAUSTOC-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.77
Rot. Bonds6

About 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid

1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid (PubChem CID 67662162) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid
PubChem CID67662162
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCC(=O)C=C(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H21NO4/c1-3-4-6-11(16)9-10(2)13(17)15-8-5-7-12(15)14(18)19/h9,12H,3-8H2,1-2H3,(H,18,19)
InChIKeyIJHAAYYBAUSTOC-UHFFFAOYSA-N
XLogP1.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24696348
(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
CID 141145573
CID 160598111
CID 160598111
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550
1-[5-(ethylamino)-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 119355725
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid (CID 67662162) is 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid is CCCCC(=O)C=C(C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IJHAAYYBAUSTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-6-11(16)9-10(2)13(17)15-8-5-7-12(15)14(18)19/h9,12H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid?
1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67662162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).