[2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C13H20N2O4S — CID 7822700

IUPAC[2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCCNC(=O)COC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C13H20N2O4S/c1-3-6-14-10(16)7-19-12(18)9-8-20-13(2)5-4-11(17)15(9)13/h9H,3-8H2,1-2H3,(H,14,16)/t9-,13-/m0/s1
InChIKeySUYQLEDXHCUJPH-ZANVPECISA-N
MW300.38 g/mol
LogP0.51
Rot. Bonds5

About [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

[2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 7822700) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID7822700
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name[2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCCNC(=O)COC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12
InChIInChI=1S/C13H20N2O4S/c1-3-6-14-10(16)7-19-12(18)9-8-20-13(2)5-4-11(17)15(9)13/h9H,3-8H2,1-2H3,(H,14,16)/t9-,13-/m0/s1
InChIKeySUYQLEDXHCUJPH-ZANVPECISA-N
XLogP0.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Related Compounds

[2-(Ethylcarbamoylamino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4876378
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8540900
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8540908
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8540916
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8540923
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 16313204
ethyl 3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 22843757
(R)-Ethyl 3-((S)-5-oxopyrrolidine-2-carbonyl)thiazolidine-4-carboxylate
CID 101676512
[2-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2545437
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2545440
[2-(ethylcarbamoylamino)-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2545442
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 2545443

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 7822700) is [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is CCCNC(=O)COC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is SUYQLEDXHCUJPH-ZANVPECISA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-6-14-10(16)7-19-12(18)9-8-20-13(2)5-4-11(17)15(9)13/h9H,3-8H2,1-2H3,(H,14,16)/t9-,13-/m0/s1.
What are the key properties of [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
[2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 7822700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).