(3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate

C12H21NO3 — CID 102562732

IUPAC(3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC1(C)CNC(=O)C1
InChIInChI=1S/C12H21NO3/c1-11(2,3)6-10(15)16-8-12(4)5-9(14)13-7-12/h5-8H2,1-4H3,(H,13,14)
InChIKeyKKSGFDSJHGUESQ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.49
Rot. Bonds3

About (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate

(3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate (PubChem CID 102562732) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate
PubChem CID102562732
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC1(C)CNC(=O)C1
InChIInChI=1S/C12H21NO3/c1-11(2,3)6-10(15)16-8-12(4)5-9(14)13-7-12/h5-8H2,1-4H3,(H,13,14)
InChIKeyKKSGFDSJHGUESQ-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate?
The IUPAC name of (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate (CID 102562732) is (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate.
What is the SMILES notation for (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate?
The canonical SMILES for (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC1(C)CNC(=O)C1.
What is the InChIKey of (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate?
The InChIKey is KKSGFDSJHGUESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)6-10(15)16-8-12(4)5-9(14)13-7-12/h5-8H2,1-4H3,(H,13,14).
What are the key properties of (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate?
(3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate has a molecular weight of 227.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxopyrrolidin-3-yl)methyl 3,3-dimethylbutanoate is sourced from PubChem (CID 102562732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).