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

C18H23F6N3O4S — CID 155832914

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

2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832914) has the molecular formula C18H23F6N3O4S and a molecular weight of 491.45 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155832914
• Molecular Formula: C18H23F6N3O4S
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.13
• IUPAC Name: 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3[C@H]2CCN3CC2CC2)n1
• InChI: InChI=1S/C14H21N3S.2C2HF3O2/c1-2-11(1)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14;2*3-2(4,5)1(6)7/h5,8,11-13H,1-4,6-7,9-10H2;2*(H,6,7)/t12-,13+;;/m0../s1
• InChIKey: METVKOYRHTYPCX-CQSOCPNPSA-N
• XLogP: 3.47
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155832914) is 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3[C@H]2CCN3CC2CC2)n1.

What is the InChIKey of 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is METVKOYRHTYPCX-CQSOCPNPSA-N. The full InChI is InChI=1S/C14H21N3S.2C2HF3O2/c1-2-11(1)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14;2*3-2(4,5)1(6)7/h5,8,11-13H,1-4,6-7,9-10H2;2*(H,6,7)/t12-,13+;;/m0../s1.

What are the key properties of 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 491.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).