methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate

C15H24N2O4S — CID 99809197

IUPACmethyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)C(C)(C)C
InChIInChI=1S/C15H24N2O4S/c1-14(2,3)11(13(20)21-5)16-12(19)9-8-22-15(4)7-6-10(18)17(9)15/h9,11H,6-8H2,1-5H3,(H,16,19)/t9-,11+,15-/m1/s1
InChIKeyGAHBZFLGSTYFEW-BPYAMOTFSA-N
MW328.43 g/mol
LogP1.14
Rot. Bonds3

About methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate

methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 99809197) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate
PubChem CID99809197
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Namemethyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)C(C)(C)C
InChIInChI=1S/C15H24N2O4S/c1-14(2,3)11(13(20)21-5)16-12(19)9-8-22-15(4)7-6-10(18)17(9)15/h9,11H,6-8H2,1-5H3,(H,16,19)/t9-,11+,15-/m1/s1
InChIKeyGAHBZFLGSTYFEW-BPYAMOTFSA-N
XLogP1.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate with MolForge

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Related Compounds

(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
N-methoxy-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 60716851
N-(1-cyclopropylethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47113824
N-(cyclobutylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71896465
N-(1-aminohexan-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide;hydrochloride
CID 119665899
4-[(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)amino]-3-methoxybutanoic acid
CID 103153220
7a-methyl-5-oxo-N-(1-pyridin-4-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78775666
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 103798939
(3S,7aS)-N-cyclopentyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95249508
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
N-(2,2-difluoro-3-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 104858111
N-[(3-hydroxycyclobutyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 66005554

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate (CID 99809197) is methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@H](NC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)C(C)(C)C.
What is the InChIKey of methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is GAHBZFLGSTYFEW-BPYAMOTFSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-14(2,3)11(13(20)21-5)16-12(19)9-8-22-15(4)7-6-10(18)17(9)15/h9,11H,6-8H2,1-5H3,(H,16,19)/t9-,11+,15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate?
methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 328.43 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 99809197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).