methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate

C8H13NO3 — CID 51357756

IUPACmethyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)NC1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5(7(11)12-3)4-6(10)9-8/h5H,4H2,1-3H3,(H,9,10)
InChIKeyYIDPNGZTGRPYDX-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.07
Rot. Bonds1

About methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate

methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 51357756) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate
PubChem CID51357756
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)NC1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5(7(11)12-3)4-6(10)9-8/h5H,4H2,1-3H3,(H,9,10)
InChIKeyYIDPNGZTGRPYDX-UHFFFAOYSA-N
XLogP0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate (CID 51357756) is methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)NC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YIDPNGZTGRPYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)5(7(11)12-3)4-6(10)9-8/h5H,4H2,1-3H3,(H,9,10).
What are the key properties of methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate?
methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 51357756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).