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

C12H15N3O4S — CID 47340287

IUPACmethyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2csc(NC(C)=O)n2)C1
InChIInChI=1S/C12H15N3O4S/c1-7(16)13-12-14-9(6-20-12)10(17)15-4-3-8(5-15)11(18)19-2/h6,8H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyXCPOJPTZVPEWRB-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.74
Rot. Bonds3

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

methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 47340287) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
PubChem CID47340287
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2csc(NC(C)=O)n2)C1
InChIInChI=1S/C12H15N3O4S/c1-7(16)13-12-14-9(6-20-12)10(17)15-4-3-8(5-15)11(18)19-2/h6,8H,3-5H2,1-2H3,(H,13,14,16)
InChIKeyXCPOJPTZVPEWRB-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 106671767
methyl 1-[2-(phenylcarbamoylamino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 16948133
methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate
CID 43623809
methyl 1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 78925984
N-[4-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 94023301
N-[4-(4-hydroxy-3,3-dimethylpyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 136538437
(2S)-1-(2-acetamido-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 66264126
1-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 16915326
azepan-1-yl-[2-(cyclopropylamino)-1,3-thiazol-4-yl]methanone
CID 71702866
ethyl (3R)-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 41201409
methyl 1-(3-methylimidazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 103511730
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605222

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate (CID 47340287) is methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2csc(NC(C)=O)n2)C1.
What is the InChIKey of methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is XCPOJPTZVPEWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7(16)13-12-14-9(6-20-12)10(17)15-4-3-8(5-15)11(18)19-2/h6,8H,3-5H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate?
methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 297.34 g/mol, XLogP of 0.74, 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-3-carboxylate is sourced from PubChem (CID 47340287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).