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

C8H13NO3 — CID 154177184

IUPACmethyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC(=O)CN1C
InChIInChI=1S/C8H13NO3/c1-8(7(11)12-3)4-6(10)5-9(8)2/h4-5H2,1-3H3/t8-/m0/s1
InChIKeyWMGWKWIVNWJACQ-QMMMGPOBSA-N
MW171.20 g/mol
LogP-0.18
Rot. Bonds1

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

methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate (PubChem CID 154177184) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate
PubChem CID154177184
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CC(=O)CN1C
InChIInChI=1S/C8H13NO3/c1-8(7(11)12-3)4-6(10)5-9(8)2/h4-5H2,1-3H3/t8-/m0/s1
InChIKeyWMGWKWIVNWJACQ-QMMMGPOBSA-N
XLogP-0.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate (CID 154177184) is methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1(C)CC(=O)CN1C.
What is the InChIKey of methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate?
The InChIKey is WMGWKWIVNWJACQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(7(11)12-3)4-6(10)5-9(8)2/h4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate?
methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate has a molecular weight of 171.20 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1,2-dimethyl-4-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 154177184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).