[(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C15H19F3N2O5S — CID 155824026

IUPAC[(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CN(C(=O)c2cscn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N2O3S.C2HF3O2/c1-2-17-11-6-15(10-4-3-5-18-12(10)11)13(16)9-7-19-8-14-9;3-2(4,5)1(6)7/h7-8,10-12H,2-6H2,1H3;(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyXYFGEBZHDFICDK-HSASPSRMSA-N
MW396.39 g/mol
LogP2.18
Rot. Bonds3

About [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155824026) has the molecular formula C15H19F3N2O5S and a molecular weight of 396.39 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155824026
Molecular FormulaC15H19F3N2O5S
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC Name[(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CN(C(=O)c2cscn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N2O3S.C2HF3O2/c1-2-17-11-6-15(10-4-3-5-18-12(10)11)13(16)9-7-19-8-14-9;3-2(4,5)1(6)7/h7-8,10-12H,2-6H2,1H3;(H,6,7)/t10-,11-,12+;/m1./s1
InChIKeyXYFGEBZHDFICDK-HSASPSRMSA-N
XLogP2.18
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3S,3aS,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
CID 97460459
N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
CID 98777442
N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
CID 98777443
N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
CID 98777540
N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
CID 127021161
N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 127021160
N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127022779
N-[(3S,3aS,7aS)-1-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127023885
N-[(3R,3aR,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127023888
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824060
N-[[(5R,7S)-2-cyclobutyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155849216
(2-methyl-1,3-thiazol-4-yl)-[(5R,9R)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869834

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155824026) is [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CCO[C@@H]1CN(C(=O)c2cscn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XYFGEBZHDFICDK-HSASPSRMSA-N. The full InChI is InChI=1S/C13H18N2O3S.C2HF3O2/c1-2-17-11-6-15(10-4-3-5-18-12(10)11)13(16)9-7-19-8-14-9;3-2(4,5)1(6)7/h7-8,10-12H,2-6H2,1H3;(H,6,7)/t10-,11-,12+;/m1./s1.
What are the key properties of [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 396.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).