3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate

C12H19NO3 — CID 174862444

IUPAC3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=C(C)N1CCCC1
InChIInChI=1S/C12H19NO3/c1-10(13-6-3-4-7-13)5-8-16-12(15)9-11(2)14/h5H,3-4,6-9H2,1-2H3
InChIKeyYKXBAHASGCAWEN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.51
Rot. Bonds5

About 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate

3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate (PubChem CID 174862444) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate
PubChem CID174862444
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=C(C)N1CCCC1
InChIInChI=1S/C12H19NO3/c1-10(13-6-3-4-7-13)5-8-16-12(15)9-11(2)14/h5H,3-4,6-9H2,1-2H3
InChIKeyYKXBAHASGCAWEN-UHFFFAOYSA-N
XLogP1.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxobut-2-enyl 3-oxobutanoate
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1-pyrrolidin-1-ylpentane-1,2,4-trione
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1-[(E)-hex-2-en-2-yl]pyrrolidine
CID 18511196
CID 87856931
CID 87856931
ethyl (E)-3-piperidin-1-ylbut-2-enoate
CID 692003
cyclopropylmethyl 3-oxobutanoate
CID 10012135
[(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate
CID 127258697
3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate
CID 102035567
3-pyrrolidin-1-ylbut-2-enoic acid
CID 54339396
[(E)-4-imino-3-methylhept-2-enyl] 3-oxobutanoate
CID 175280925
(5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate
CID 174558687
ethyl 3-piperidin-1-yl-3-sulfanylidenepropanoate
CID 12716081

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate?
The IUPAC name of 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate (CID 174862444) is 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate.
What is the SMILES notation for 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate?
The canonical SMILES for 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=C(C)N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate?
The InChIKey is YKXBAHASGCAWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10(13-6-3-4-7-13)5-8-16-12(15)9-11(2)14/h5H,3-4,6-9H2,1-2H3.
What are the key properties of 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate?
3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate has a molecular weight of 225.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate is sourced from PubChem (CID 174862444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).