methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate

C11H18N2O4S — CID 3277506

IUPACmethyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C(NC(=O)CSC)CCN1C(C)=O
InChIInChI=1S/C11H18N2O4S/c1-7(14)13-5-4-8(10(13)11(16)17-2)12-9(15)6-18-3/h8,10H,4-6H2,1-3H3,(H,12,15)
InChIKeyLFBVUAIVZPXDLL-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.37
Rot. Bonds4

About methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate

methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate (PubChem CID 3277506) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
PubChem CID3277506
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Namemethyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C(NC(=O)CSC)CCN1C(C)=O
InChIInChI=1S/C11H18N2O4S/c1-7(14)13-5-4-8(10(13)11(16)17-2)12-9(15)6-18-3/h8,10H,4-6H2,1-3H3,(H,12,15)
InChIKeyLFBVUAIVZPXDLL-UHFFFAOYSA-N
XLogP-0.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate (CID 3277506) is methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate is COC(=O)C1C(NC(=O)CSC)CCN1C(C)=O.
What is the InChIKey of methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is LFBVUAIVZPXDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7(14)13-5-4-8(10(13)11(16)17-2)12-9(15)6-18-3/h8,10H,4-6H2,1-3H3,(H,12,15).
What are the key properties of methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate?
methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 274.34 g/mol, XLogP of -0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3277506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).