2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate

C12H20NO3- — CID 22086165

IUPAC2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate
SMILESCCC(C(C)C(C)C(=O)[O-])N1CCCC1=O
InChIInChI=1S/C12H21NO3/c1-4-10(8(2)9(3)12(15)16)13-7-5-6-11(13)14/h8-10H,4-7H2,1-3H3,(H,15,16)/p-1
InChIKeyHQNMTYOUANOENV-UHFFFAOYSA-M
MW226.30 g/mol
LogP0.41
Rot. Bonds5

About 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate

2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate (PubChem CID 22086165) has the molecular formula C12H20NO3- and a molecular weight of 226.30 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate
PubChem CID22086165
Molecular FormulaC12H20NO3-
Molecular Weight226.30 g/mol
Exact Mass226.14
IUPAC Name2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate
SMILESCCC(C(C)C(C)C(=O)[O-])N1CCCC1=O
InChIInChI=1S/C12H21NO3/c1-4-10(8(2)9(3)12(15)16)13-7-5-6-11(13)14/h8-10H,4-7H2,1-3H3,(H,15,16)/p-1
InChIKeyHQNMTYOUANOENV-UHFFFAOYSA-M
XLogP0.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate?
The IUPAC name of 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate (CID 22086165) is 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate.
What is the SMILES notation for 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate?
The canonical SMILES for 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate is CCC(C(C)C(C)C(=O)[O-])N1CCCC1=O.
What is the InChIKey of 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate?
The InChIKey is HQNMTYOUANOENV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21NO3/c1-4-10(8(2)9(3)12(15)16)13-7-5-6-11(13)14/h8-10H,4-7H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate?
2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate has a molecular weight of 226.30 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2-oxopyrrolidin-1-yl)hexanoate is sourced from PubChem (CID 22086165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).