4-oxo-4-pyrrolidin-1-ylbutanoate

C8H12NO3- — CID 6950884

IUPAC4-oxo-4-pyrrolidin-1-ylbutanoate
SMILESO=C([O-])CCC(=O)N1CCCC1
InChIInChI=1S/C8H13NO3/c10-7(3-4-8(11)12)9-5-1-2-6-9/h1-6H2,(H,11,12)/p-1
InChIKeyADSJBLXBDQWPHY-UHFFFAOYSA-M
MW170.19 g/mol
LogP-0.86
Rot. Bonds3

About 4-oxo-4-pyrrolidin-1-ylbutanoate

4-oxo-4-pyrrolidin-1-ylbutanoate (PubChem CID 6950884) has the molecular formula C8H12NO3- and a molecular weight of 170.19 g/mol. Its IUPAC name is 4-oxo-4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Name4-oxo-4-pyrrolidin-1-ylbutanoate
PubChem CID6950884
Molecular FormulaC8H12NO3-
Molecular Weight170.19 g/mol
Exact Mass170.08
IUPAC Name4-oxo-4-pyrrolidin-1-ylbutanoate
SMILESO=C([O-])CCC(=O)N1CCCC1
InChIInChI=1S/C8H13NO3/c10-7(3-4-8(11)12)9-5-1-2-6-9/h1-6H2,(H,11,12)/p-1
InChIKeyADSJBLXBDQWPHY-UHFFFAOYSA-M
XLogP-0.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
chloromethyl 4-(azepan-1-yl)-4-oxobutanoate
CID 54136178
(2-oxo-2-pyrrolidin-1-ylethyl)azanium
CID 40787505
N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 113221674
4-hydroxy-1-pyrrolidin-1-ylpentan-1-one
CID 54374776
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-pyrrolidin-1-ylbutanoate?
The IUPAC name of 4-oxo-4-pyrrolidin-1-ylbutanoate (CID 6950884) is 4-oxo-4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for 4-oxo-4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for 4-oxo-4-pyrrolidin-1-ylbutanoate is O=C([O-])CCC(=O)N1CCCC1.
What is the InChIKey of 4-oxo-4-pyrrolidin-1-ylbutanoate?
The InChIKey is ADSJBLXBDQWPHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13NO3/c10-7(3-4-8(11)12)9-5-1-2-6-9/h1-6H2,(H,11,12)/p-1.
What are the key properties of 4-oxo-4-pyrrolidin-1-ylbutanoate?
4-oxo-4-pyrrolidin-1-ylbutanoate has a molecular weight of 170.19 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 6950884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).