prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)

C19H25F9N2O6 — CID 175771704

IUPACprop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCOC(=O)C(C)(C)[C@H](F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O2.2C2HF3O2/c1-4-7-22-13(21)14(2,3)11(16)8-20-6-5-10-12(20)15(17,18)9-19-10;2*3-2(4,5)1(6)7/h4,10-12,19H,1,5-9H2,2-3H3;2*(H,6,7)/t10-,11+,12+;;/m0../s1
InChIKeyKBFIKQXVNRYDIH-MHIKFBLOSA-N
MW548.40 g/mol
LogP3.03
Rot. Bonds6

About prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)

prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175771704) has the molecular formula C19H25F9N2O6 and a molecular weight of 548.40 g/mol. Its IUPAC name is prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameprop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)
PubChem CID175771704
Molecular FormulaC19H25F9N2O6
Molecular Weight548.40 g/mol
Exact Mass548.16
IUPAC Nameprop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCOC(=O)C(C)(C)[C@H](F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O2.2C2HF3O2/c1-4-7-22-13(21)14(2,3)11(16)8-20-6-5-10-12(20)15(17,18)9-19-10;2*3-2(4,5)1(6)7/h4,10-12,19H,1,5-9H2,2-3H3;2*(H,6,7)/t10-,11+,12+;;/m0../s1
InChIKeyKBFIKQXVNRYDIH-MHIKFBLOSA-N
XLogP3.03
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid) (CID 175771704) is prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid) is C=CCOC(=O)C(C)(C)[C@H](F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KBFIKQXVNRYDIH-MHIKFBLOSA-N. The full InChI is InChI=1S/C15H23F3N2O2.2C2HF3O2/c1-4-7-22-13(21)14(2,3)11(16)8-20-6-5-10-12(20)15(17,18)9-19-10;2*3-2(4,5)1(6)7/h4,10-12,19H,1,5-9H2,2-3H3;2*(H,6,7)/t10-,11+,12+;;/m0../s1.
What are the key properties of prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid)?
prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175771704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).