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

C21H26ClF3N2O4 — CID 127022131

IUPAC[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1)N1CC[C@H]2[C@H]1CCN2CC1CCOCC1
InChIInChI=1S/C19H25ClN2O2.C2HF3O2/c20-16-3-1-2-15(12-16)19(23)22-9-5-17-18(22)4-8-21(17)13-14-6-10-24-11-7-14;3-2(4,5)1(6)7/h1-3,12,14,17-18H,4-11,13H2;(H,6,7)/t17-,18+;/m0./s1
InChIKeyRFYXLULVCYUWEX-CJRXIRLBSA-N
MW462.90 g/mol
LogP3.69
Rot. Bonds3

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

[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022131) has the molecular formula C21H26ClF3N2O4 and a molecular weight of 462.90 g/mol. Its IUPAC name is [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022131
Molecular FormulaC21H26ClF3N2O4
Molecular Weight462.90 g/mol
Exact Mass462.15
IUPAC Name[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1)N1CC[C@H]2[C@H]1CCN2CC1CCOCC1
InChIInChI=1S/C19H25ClN2O2.C2HF3O2/c20-16-3-1-2-15(12-16)19(23)22-9-5-17-18(22)4-8-21(17)13-14-6-10-24-11-7-14;3-2(4,5)1(6)7/h1-3,12,14,17-18H,4-11,13H2;(H,6,7)/t17-,18+;/m0./s1
InChIKeyRFYXLULVCYUWEX-CJRXIRLBSA-N
XLogP3.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 127022131) is [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(Cl)c1)N1CC[C@H]2[C@H]1CCN2CC1CCOCC1.
What is the InChIKey of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RFYXLULVCYUWEX-CJRXIRLBSA-N. The full InChI is InChI=1S/C19H25ClN2O2.C2HF3O2/c20-16-3-1-2-15(12-16)19(23)22-9-5-17-18(22)4-8-21(17)13-14-6-10-24-11-7-14;3-2(4,5)1(6)7/h1-3,12,14,17-18H,4-11,13H2;(H,6,7)/t17-,18+;/m0./s1.
What are the key properties of [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.90 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-chlorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).