propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

C13H20N2O3S — CID 57314736

IUPACpropan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(C(C)C(N)=O)N2CC1
InChIInChI=1S/C13H20N2O3S/c1-7(2)18-13(17)9-4-5-15-10(6-19-12(9)15)8(3)11(14)16/h7-8,10H,4-6H2,1-3H3,(H2,14,16)
InChIKeyUFEMLZUROQSAPL-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.09
Rot. Bonds4

About propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate

propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (PubChem CID 57314736) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
PubChem CID57314736
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namepropan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate
SMILESCC(C)OC(=O)C1=C2SCC(C(C)C(N)=O)N2CC1
InChIInChI=1S/C13H20N2O3S/c1-7(2)18-13(17)9-4-5-15-10(6-19-12(9)15)8(3)11(14)16/h7-8,10H,4-6H2,1-3H3,(H2,14,16)
InChIKeyUFEMLZUROQSAPL-UHFFFAOYSA-N
XLogP1.09
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The IUPAC name of propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate (CID 57314736) is propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate.
What is the SMILES notation for propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The canonical SMILES for propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is CC(C)OC(=O)C1=C2SCC(C(C)C(N)=O)N2CC1.
What is the InChIKey of propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
The InChIKey is UFEMLZUROQSAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-7(2)18-13(17)9-4-5-15-10(6-19-12(9)15)8(3)11(14)16/h7-8,10H,4-6H2,1-3H3,(H2,14,16).
What are the key properties of propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate?
propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(1-amino-1-oxopropan-2-yl)-2,3,5,6-tetrahydropyrrolo[2,1-b][1,3]thiazole-7-carboxylate is sourced from PubChem (CID 57314736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).