methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate

C8H13NO3 — CID 45122962

IUPACmethyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1C(=O)CCC1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5-4-6(10)9(8)7(11)12-3/h4-5H2,1-3H3
InChIKeyWEPIEKLOJKUGAF-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.15
Rot. Bonds

About methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate

methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate (PubChem CID 45122962) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate
PubChem CID45122962
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate
SMILESCOC(=O)N1C(=O)CCC1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5-4-6(10)9(8)7(11)12-3/h4-5H2,1-3H3
InChIKeyWEPIEKLOJKUGAF-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-5,5-dimethylpyrrolidin-2-one
CID 144885705
methyl 2,2-dimethylazetidine-1-carboxylate
CID 126990009
1-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one
CID 140856572
2-(2,2-dimethyl-5-oxopyrrolidin-1-yl)propanoic acid
CID 159584940
methyl 2,5-dioxopiperidine-1-carboxylate
CID 58426745
tert-butyl 2,8-dioxo-1-azaspiro[4.5]decane-1-carboxylate
CID 58574724
2-(2,2-dimethyl-5-oxopyrrolidin-1-yl)-N-prop-2-enylacetamide
CID 68757114
(2S)-1-butoxycarbonyl-2-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 166769770
dibutyl (2S)-2-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 166769769
1-methoxy-2,2,8,8-tetramethylazocan-5-one
CID 122680753
methyl (7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026292
(8S)-8-methoxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 134715011

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate (CID 45122962) is methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate is COC(=O)N1C(=O)CCC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate?
The InChIKey is WEPIEKLOJKUGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)5-4-6(10)9(8)7(11)12-3/h4-5H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate?
methyl 2,2-dimethyl-5-oxopyrrolidine-1-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 1.15, 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-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 45122962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).