[(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C16H20F3N3O3S — CID 155823982

IUPAC[(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2CC1CC1
InChIInChI=1S/C14H19N3OS.C2HF3O2/c18-14(11-8-19-9-15-11)17-6-4-12-13(17)3-5-16(12)7-10-1-2-10;3-2(4,5)1(6)7/h8-10,12-13H,1-7H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyOIJOOYHHOFAPMX-KZCZEQIWSA-N
MW391.42 g/mol
LogP2.48
Rot. Bonds3

About [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155823982) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155823982
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name[(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2CC1CC1
InChIInChI=1S/C14H19N3OS.C2HF3O2/c18-14(11-8-19-9-15-11)17-6-4-12-13(17)3-5-16(12)7-10-1-2-10;3-2(4,5)1(6)7/h8-10,12-13H,1-7H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyOIJOOYHHOFAPMX-KZCZEQIWSA-N
XLogP2.48
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155823982) is [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2CC1CC1.
What is the InChIKey of [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OIJOOYHHOFAPMX-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H19N3OS.C2HF3O2/c18-14(11-8-19-9-15-11)17-6-4-12-13(17)3-5-16(12)7-10-1-2-10;3-2(4,5)1(6)7/h8-10,12-13H,1-7H2;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 391.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).