2-pyrrolidin-1-ylethyl 3-oxobutanoate

C10H17NO3 — CID 12529171

IUPAC2-pyrrolidin-1-ylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1CCCC1
InChIInChI=1S/C10H17NO3/c1-9(12)8-10(13)14-7-6-11-4-2-3-5-11/h2-8H2,1H3
InChIKeyJXKOSEZXIJBRSW-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.60
Rot. Bonds5

About 2-pyrrolidin-1-ylethyl 3-oxobutanoate

2-pyrrolidin-1-ylethyl 3-oxobutanoate (PubChem CID 12529171) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl 3-oxobutanoate
PubChem CID12529171
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-pyrrolidin-1-ylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN1CCCC1
InChIInChI=1S/C10H17NO3/c1-9(12)8-10(13)14-7-6-11-4-2-3-5-11/h2-8H2,1H3
InChIKeyJXKOSEZXIJBRSW-UHFFFAOYSA-N
XLogP0.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.60
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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Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 3-oxobutanoate?
The IUPAC name of 2-pyrrolidin-1-ylethyl 3-oxobutanoate (CID 12529171) is 2-pyrrolidin-1-ylethyl 3-oxobutanoate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl 3-oxobutanoate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl 3-oxobutanoate?
The InChIKey is JXKOSEZXIJBRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-9(12)8-10(13)14-7-6-11-4-2-3-5-11/h2-8H2,1H3.
What are the key properties of 2-pyrrolidin-1-ylethyl 3-oxobutanoate?
2-pyrrolidin-1-ylethyl 3-oxobutanoate has a molecular weight of 199.25 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl 3-oxobutanoate is sourced from PubChem (CID 12529171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).