2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid

C12H21NO3 — CID 43437323

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(2)12(3,11(15)16)8-10(14)13-6-4-5-7-13/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyLOIWHFUVWVXUNW-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds4

About 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 43437323) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid
PubChem CID43437323
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-9(2)12(3,11(15)16)8-10(14)13-6-4-5-7-13/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyLOIWHFUVWVXUNW-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid (CID 43437323) is 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid is CC(C)C(C)(CC(=O)N1CCCC1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is LOIWHFUVWVXUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)12(3,11(15)16)8-10(14)13-6-4-5-7-13/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 43437323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).