[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate

C10H15NO3 — CID 135039810

IUPAC[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C10H15NO3/c1-3-4-9(14-7(2)12)8-5-6-10(13)11-8/h3,8-9H,1,4-6H2,2H3,(H,11,13)/t8-,9-/m0/s1
InChIKeyCCPAXOXQPQFNOE-IUCAKERBSA-N
MW197.23 g/mol
LogP0.77
Rot. Bonds4

About [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate

[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate (PubChem CID 135039810) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate
PubChem CID135039810
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C10H15NO3/c1-3-4-9(14-7(2)12)8-5-6-10(13)11-8/h3,8-9H,1,4-6H2,2H3,(H,11,13)/t8-,9-/m0/s1
InChIKeyCCPAXOXQPQFNOE-IUCAKERBSA-N
XLogP0.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]ethyl] acetate
CID 146167866
1-cyclohexylbut-3-enyl acetate
CID 11481011
5-(1-bromo-3-oxobutyl)pyrrolidin-2-one
CID 141039551
5-but-3-en-2-ylpyrrolidin-2-one
CID 174843717
5-(1-hydroxyethyl)pyrrolidin-2-one
CID 15129755
methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate
CID 11830410
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
2-(5-oxopyrrolidin-2-yl)propanedioic acid
CID 130664567
prop-2-enyl 5-oxopyrrolidine-2-carboxylate
CID 14038126
2-(5-oxopyrrolidin-2-yl)butanamide
CID 90190478
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
[(1R)-1-(4-methoxyphenyl)but-3-enyl] acetate
CID 10955082

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate?
The IUPAC name of [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate (CID 135039810) is [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate?
The canonical SMILES for [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate is C=CC[C@H](OC(C)=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate?
The InChIKey is CCPAXOXQPQFNOE-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-4-9(14-7(2)12)8-5-6-10(13)11-8/h3,8-9H,1,4-6H2,2H3,(H,11,13)/t8-,9-/m0/s1.
What are the key properties of [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate?
[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate has a molecular weight of 197.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate is sourced from PubChem (CID 135039810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).