(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione

C15H19NO3 — CID 91569698

IUPAC(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione
SMILESCCN1C(=O)C(C(C)=O)C(=O)[C@@H]1CC1=CCCC=C1
InChIInChI=1S/C15H19NO3/c1-3-16-12(9-11-7-5-4-6-8-11)14(18)13(10(2)17)15(16)19/h5,7-8,12-13H,3-4,6,9H2,1-2H3/t12-,13?/m0/s1
InChIKeyNLBRFQDIFWXCHT-UEWDXFNNSA-N
MW261.32 g/mol
LogP1.66
Rot. Bonds4

About (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione

(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione (PubChem CID 91569698) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione
PubChem CID91569698
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione
SMILESCCN1C(=O)C(C(C)=O)C(=O)[C@@H]1CC1=CCCC=C1
InChIInChI=1S/C15H19NO3/c1-3-16-12(9-11-7-5-4-6-8-11)14(18)13(10(2)17)15(16)19/h5,7-8,12-13H,3-4,6,9H2,1-2H3/t12-,13?/m0/s1
InChIKeyNLBRFQDIFWXCHT-UEWDXFNNSA-N
XLogP1.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Prop-2-enyl-2-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-one
CID 86010840
3-acetyl-1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 10154841
(1S,5S)-2-tert-butyl-6-ethenyl-7-hexyl-2-azabicyclo[3.2.0]hept-6-ene-3,4-dione
CID 135061352
3-[2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-1-propan-2-ylpyrrolidine-2,4-dione
CID 139214242
(E)-2-methyl-1-pyrrolidin-1-yldec-8-ene-1,3-dione
CID 10514913
(1S,5R)-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-ene-7,8-dione
CID 11052225
1-[(E)-dec-2-enoyl]-5-(2-methylpropyl)pyrrolidine-2,4-dione
CID 11289782
(3R,5S)-2,6-dimethyl-3-propan-2-yl-2,6-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 59288079
4-propyl-3a,7a-dihydro-1H-indole-2,3-dione
CID 59419251
3-(2,4-Dimethylcyclohexa-2,4-dien-1-yl)-1,3-bis(prop-2-enyl)pyrrolidine-2,4-dione
CID 67745070
5,7-Dimethyl-1-pentyl-7,7a-dihydroindole-2,3-dione
CID 69164901
1-(3-Methylpentyl)-7,7a-dihydroindole-2,3-dione
CID 69166192

Frequently Asked Questions

What is the IUPAC name of (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione?
The IUPAC name of (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione (CID 91569698) is (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione.
What is the SMILES notation for (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione?
The canonical SMILES for (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione is CCN1C(=O)C(C(C)=O)C(=O)[C@@H]1CC1=CCCC=C1.
What is the InChIKey of (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione?
The InChIKey is NLBRFQDIFWXCHT-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-16-12(9-11-7-5-4-6-8-11)14(18)13(10(2)17)15(16)19/h5,7-8,12-13H,3-4,6,9H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione?
(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione has a molecular weight of 261.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione is sourced from PubChem (CID 91569698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).