(3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C21H30F3N3O5 — CID 127021927

IUPAC(3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC[C@H]2[C@@H]1CCC(=O)N2CC1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-13-16(14(2)25-20-13)12-21-8-5-18-17(21)3-4-19(23)22(18)11-15-6-9-24-10-7-15;3-2(4,5)1(6)7/h15,17-18H,3-12H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyCGWXTLAFRMWZDP-APTPAJQOSA-N
MW461.48 g/mol
LogP2.92
Rot. Bonds4

About (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 127021927) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID127021927
Molecular FormulaC21H30F3N3O5
Molecular Weight461.48 g/mol
Exact Mass461.21
IUPAC Name(3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC[C@H]2[C@@H]1CCC(=O)N2CC1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-13-16(14(2)25-20-13)12-21-8-5-18-17(21)3-4-19(23)22(18)11-15-6-9-24-10-7-15;3-2(4,5)1(6)7/h15,17-18H,3-12H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1
InChIKeyCGWXTLAFRMWZDP-APTPAJQOSA-N
XLogP2.92
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 127021927) is (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CC[C@H]2[C@@H]1CCC(=O)N2CC1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is CGWXTLAFRMWZDP-APTPAJQOSA-N. The full InChI is InChI=1S/C19H29N3O3.C2HF3O2/c1-13-16(14(2)25-20-13)12-21-8-5-18-17(21)3-4-19(23)22(18)11-15-6-9-24-10-7-15;3-2(4,5)1(6)7/h15,17-18H,3-12H2,1-2H3;(H,6,7)/t17-,18-;/m0./s1.
What are the key properties of (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).