methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate

C12H15N3O4S — CID 43623809

IUPACmethyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1csc(NC(C)=O)n1
InChIInChI=1S/C12H15N3O4S/c1-7(16)13-12-14-8(6-20-12)10(17)15-5-3-4-9(15)11(18)19-2/h6,9H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyXWWNOFFUBFOTLI-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.88
Rot. Bonds3

About methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate

methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 43623809) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID43623809
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1csc(NC(C)=O)n1
InChIInChI=1S/C12H15N3O4S/c1-7(16)13-12-14-8(6-20-12)10(17)15-5-3-4-9(15)11(18)19-2/h6,9H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyXWWNOFFUBFOTLI-UHFFFAOYSA-N
XLogP0.88
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(2-acetamido-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 66264126
1-[2-[(2-methoxyacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033329
methyl (2R)-1-[2-[(1S)-1-acetamido-2-phenylethyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 171386948
methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 47340287
N-[4-[(2R)-2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 94671551
1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033333
1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84556029
methyl 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410330
N-[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 94166760
N-[4-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 110219149
methyl 1-(1,3-thiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 110486174
methyl (2R)-1-(pyrazine-2-carbonyl)piperidine-2-carboxylate
CID 79833939

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate (CID 43623809) is methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1csc(NC(C)=O)n1.
What is the InChIKey of methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is XWWNOFFUBFOTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7(16)13-12-14-8(6-20-12)10(17)15-5-3-4-9(15)11(18)19-2/h6,9H,3-5H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate?
methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 297.34 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43623809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).