methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate

C8H13NO3 — CID 163762607

IUPACmethyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)C(=O)N1C
InChIInChI=1S/C8H13NO3/c1-5-4-6(8(11)12-3)9(2)7(5)10/h5-6H,4H2,1-3H3/t5?,6-/m0/s1
InChIKeyLZMLSCKSZAHDLP-GDVGLLTNSA-N
MW171.20 g/mol
LogP0.03
Rot. Bonds1

About methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 163762607) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
PubChem CID163762607
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)C(=O)N1C
InChIInChI=1S/C8H13NO3/c1-5-4-6(8(11)12-3)9(2)7(5)10/h5-6H,4H2,1-3H3/t5?,6-/m0/s1
InChIKeyLZMLSCKSZAHDLP-GDVGLLTNSA-N
XLogP0.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-amino-1-methyl-6-oxopiperidine-2-carboxylate
CID 83817545
methyl (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopyrrolidine-2-carboxylate
CID 101237918
methyl (2S,4S)-4-fluoro-5-oxo-1-(trideuteriomethyl)pyrrolidine-2-carboxylate
CID 122675990
dimethyl (2S,4R,5R)-1-hydroxy-5-methylpyrrolidine-2,4-dicarboxylate
CID 102334991
methyl 2-methyl-5-oxopyrazolidine-3-carboxylate;hydrochloride
CID 154810975
2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 21245024
methyl 1-methyl-5-oxopiperidine-2-carboxylate
CID 131405839
dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
CID 58854681
methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101269122
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289497
methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate
CID 10012641

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate (CID 163762607) is methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(C)C(=O)N1C.
What is the InChIKey of methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is LZMLSCKSZAHDLP-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-4-6(8(11)12-3)9(2)7(5)10/h5-6H,4H2,1-3H3/t5?,6-/m0/s1.
What are the key properties of methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1,4-dimethyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 163762607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).