4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C17H24F3N3O5S — CID 155824702

IUPAC4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-10-13(11(2)21-16-10)9-17-7-5-15-14(17)6-8-18(15)22(19,20)12-3-4-12;3-2(4,5)1(6)7/h12,14-15H,3-9H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyHCIYRQCPJNYQNX-LIOBNPLQSA-N
MW439.46 g/mol
LogP2.07
Rot. Bonds4

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

4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155824702) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155824702
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-10-13(11(2)21-16-10)9-17-7-5-15-14(17)6-8-18(15)22(19,20)12-3-4-12;3-2(4,5)1(6)7/h12,14-15H,3-9H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyHCIYRQCPJNYQNX-LIOBNPLQSA-N
XLogP2.07
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155824702) is 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is HCIYRQCPJNYQNX-LIOBNPLQSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-10-13(11(2)21-16-10)9-17-7-5-15-14(17)6-8-18(15)22(19,20)12-3-4-12;3-2(4,5)1(6)7/h12,14-15H,3-9H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 439.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).