methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate

C8H13NO3 — CID 12761487

IUPACmethyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(=O)C1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)6(10)4-5-9(8)7(11)12-3/h4-5H2,1-3H3
InChIKeyNPFDVDIFQFIDOW-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.81
Rot. Bonds

About methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate

methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate (PubChem CID 12761487) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate
PubChem CID12761487
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(=O)C1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)6(10)4-5-9(8)7(11)12-3/h4-5H2,1-3H3
InChIKeyNPFDVDIFQFIDOW-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate (CID 12761487) is methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate is COC(=O)N1CCC(=O)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate?
The InChIKey is NPFDVDIFQFIDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)6(10)4-5-9(8)7(11)12-3/h4-5H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate?
methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 12761487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).