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

C15H23F3N2O2 — CID 175771705

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
SMILESC=CCOC(=O)C(C)(C)[C@H](F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21
InChIInChI=1S/C15H23F3N2O2/c1-4-7-22-13(21)14(2,3)11(16)8-20-6-5-10-12(20)15(17,18)9-19-10/h4,10-12,19H,1,5-9H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyVFVUZCCCODRXSQ-QJPTWQEYSA-N
MW320.36 g/mol
LogP1.76
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

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 (PubChem CID 175771705) has the molecular formula C15H23F3N2O2 and a molecular weight of 320.36 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.

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
PubChem CID175771705
Molecular FormulaC15H23F3N2O2
Molecular Weight320.36 g/mol
Exact Mass320.17
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
SMILESC=CCOC(=O)C(C)(C)[C@H](F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21
InChIInChI=1S/C15H23F3N2O2/c1-4-7-22-13(21)14(2,3)11(16)8-20-6-5-10-12(20)15(17,18)9-19-10/h4,10-12,19H,1,5-9H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyVFVUZCCCODRXSQ-QJPTWQEYSA-N
XLogP1.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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?
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 (CID 175771705) 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.
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?
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 is C=CCOC(=O)C(C)(C)[C@H](F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.
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?
The InChIKey is VFVUZCCCODRXSQ-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H23F3N2O2/c1-4-7-22-13(21)14(2,3)11(16)8-20-6-5-10-12(20)15(17,18)9-19-10/h4,10-12,19H,1,5-9H2,2-3H3/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?
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 has a molecular weight of 320.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 175771705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).