(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5S — CID 171694976

IUPAC(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)n1
InChIInChI=1S/C16H26N4OS.2C2HF3O2/c1-2-5-18(4-1)6-7-20-8-9-21-15-12-19(11-14(15)20)13-16-17-3-10-22-16;2*3-2(4,5)1(6)7/h3,10,14-15H,1-2,4-9,11-13H2;2*(H,6,7)/t14-,15+;;/m1../s1
InChIKeyHRKKYJVVCIWETB-AMTWEWDESA-N
MW550.52 g/mol
LogP2.39
Rot. Bonds5

About (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171694976) has the molecular formula C20H28F6N4O5S and a molecular weight of 550.52 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171694976
Molecular FormulaC20H28F6N4O5S
Molecular Weight550.52 g/mol
Exact Mass550.17
IUPAC Name(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)n1
InChIInChI=1S/C16H26N4OS.2C2HF3O2/c1-2-5-18(4-1)6-7-20-8-9-21-15-12-19(11-14(15)20)13-16-17-3-10-22-16;2*3-2(4,5)1(6)7/h3,10,14-15H,1-2,4-9,11-13H2;2*(H,6,7)/t14-,15+;;/m1../s1
InChIKeyHRKKYJVVCIWETB-AMTWEWDESA-N
XLogP2.39
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 171694976) is (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)n1.
What is the InChIKey of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HRKKYJVVCIWETB-AMTWEWDESA-N. The full InChI is InChI=1S/C16H26N4OS.2C2HF3O2/c1-2-5-18(4-1)6-7-20-8-9-21-15-12-19(11-14(15)20)13-16-17-3-10-22-16;2*3-2(4,5)1(6)7/h3,10,14-15H,1-2,4-9,11-13H2;2*(H,6,7)/t14-,15+;;/m1../s1.
What are the key properties of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171694976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).