methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane

C7H13NO3S — CID 158781843

IUPACmethyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane
SMILESCOC(=O)[C@H]1NCC(=O)C1C.S
InChIInChI=1S/C7H11NO3.H2S/c1-4-5(9)3-8-6(4)7(10)11-2;/h4,6,8H,3H2,1-2H3;1H2/t4?,6-;/m0./s1
InChIKeyIREISLQDTFNGTL-HUBWGQNGSA-N
MW191.25 g/mol
LogP-0.55
Rot. Bonds1

About methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane

methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane (PubChem CID 158781843) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane
PubChem CID158781843
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Namemethyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane
SMILESCOC(=O)[C@H]1NCC(=O)C1C.S
InChIInChI=1S/C7H11NO3.H2S/c1-4-5(9)3-8-6(4)7(10)11-2;/h4,6,8H,3H2,1-2H3;1H2/t4?,6-;/m0./s1
InChIKeyIREISLQDTFNGTL-HUBWGQNGSA-N
XLogP-0.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-3-methylpiperazine-2-carboxylate
CID 154851459
methyl (2S,3R)-3-methylpyrrolidine-2-carboxylate
CID 45089991
methyl 3,4,5-trihydroxy-6-oxopiperidine-2-carboxylate
CID 130020032
methyl 2,6-dimethylmorpholine-3-carboxylate
CID 110192673
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (3R)-3-hydroxypyrrolidine-2-carboxylate
CID 54509998
methyl 2-methylmorpholine-3-carboxylate;hydrochloride
CID 138113042
methyl (2S,3R)-3-aminopyrrolidine-2-carboxylate
CID 45090024
methyl 3,4-difluoropyrrolidine-2-carboxylate
CID 171372910
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
methyl 3-aminopyrrolidine-2-carboxylate
CID 75089215

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane?
The IUPAC name of methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane (CID 158781843) is methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane.
What is the SMILES notation for methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane?
The canonical SMILES for methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane is COC(=O)[C@H]1NCC(=O)C1C.S.
What is the InChIKey of methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane?
The InChIKey is IREISLQDTFNGTL-HUBWGQNGSA-N. The full InChI is InChI=1S/C7H11NO3.H2S/c1-4-5(9)3-8-6(4)7(10)11-2;/h4,6,8H,3H2,1-2H3;1H2/t4?,6-;/m0./s1.
What are the key properties of methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane?
methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane has a molecular weight of 191.25 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-4-oxopyrrolidine-2-carboxylate;sulfane is sourced from PubChem (CID 158781843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).