methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate

C8H13NO3S — CID 112616550

IUPACmethyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)C1CCSC1
InChIInChI=1S/C8H13NO3S/c1-9(6-3-4-13-5-6)7(10)8(11)12-2/h6H,3-5H2,1-2H3
InChIKeySBKNQOWUIRYQOT-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.12
Rot. Bonds1

About methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate

methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate (PubChem CID 112616550) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate
PubChem CID112616550
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Namemethyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(C)C1CCSC1
InChIInChI=1S/C8H13NO3S/c1-9(6-3-4-13-5-6)7(10)8(11)12-2/h6H,3-5H2,1-2H3
InChIKeySBKNQOWUIRYQOT-UHFFFAOYSA-N
XLogP0.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[cyclopropyl(methyl)amino]-2-oxoacetate
CID 112616726
methyl 2-[(4,4-dimethylcyclohexyl)-methylamino]-2-oxoacetate
CID 112617451
N-methyl-3-oxo-N-(thiolan-3-yl)butanamide
CID 43296752
N-methyl-N-(thiolan-3-yl)propanamide
CID 64591456
2-hydroxy-N,2-dimethyl-N-(thiolan-3-yl)propanamide
CID 103429486
(2R)-2-amino-N-methyl-N-[(3S)-thiolan-3-yl]propanamide
CID 93279074
N,2-dimethyl-2-(methylamino)-N-(thiolan-3-yl)propanamide
CID 62836193
1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096737
1-amino-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
CID 65466990
N-methyl-N-[(3R)-thiolan-3-yl]azetidine-3-carboxamide
CID 129371666
N-methyl-4-(methylamino)-N-(thiolan-3-yl)butanamide
CID 60842926
2-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate (CID 112616550) is methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate is COC(=O)C(=O)N(C)C1CCSC1.
What is the InChIKey of methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate?
The InChIKey is SBKNQOWUIRYQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-9(6-3-4-13-5-6)7(10)8(11)12-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate?
methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate has a molecular weight of 203.26 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate is sourced from PubChem (CID 112616550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).