prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate

C18H25F4N3O3 — CID 167404623

IUPACprop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate
SMILESC=CCOC(=O)C(C)(C)CCN1[C@H]2[C@@H](CN1C(=O)[C@@H]1CC1(F)F)NCC2(F)F
InChIInChI=1S/C18H25F4N3O3/c1-4-7-28-15(27)16(2,3)5-6-24-13-12(23-10-18(13,21)22)9-25(24)14(26)11-8-17(11,19)20/h4,11-13,23H,1,5-10H2,2-3H3/t11-,12+,13-/m0/s1
InChIKeyMOYSWOPJZDYLTM-XQQFMLRXSA-N
MW407.41 g/mol
LogP1.82
Rot. Bonds7

About prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate

prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate (PubChem CID 167404623) has the molecular formula C18H25F4N3O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate
PubChem CID167404623
Molecular FormulaC18H25F4N3O3
Molecular Weight407.41 g/mol
Exact Mass407.18
IUPAC Nameprop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate
SMILESC=CCOC(=O)C(C)(C)CCN1[C@H]2[C@@H](CN1C(=O)[C@@H]1CC1(F)F)NCC2(F)F
InChIInChI=1S/C18H25F4N3O3/c1-4-7-28-15(27)16(2,3)5-6-24-13-12(23-10-18(13,21)22)9-25(24)14(26)11-8-17(11,19)20/h4,11-13,23H,1,5-10H2,2-3H3/t11-,12+,13-/m0/s1
InChIKeyMOYSWOPJZDYLTM-XQQFMLRXSA-N
XLogP1.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate?
The IUPAC name of prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate (CID 167404623) is prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate?
The canonical SMILES for prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate is C=CCOC(=O)C(C)(C)CCN1[C@H]2[C@@H](CN1C(=O)[C@@H]1CC1(F)F)NCC2(F)F.
What is the InChIKey of prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate?
The InChIKey is MOYSWOPJZDYLTM-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H25F4N3O3/c1-4-7-28-15(27)16(2,3)5-6-24-13-12(23-10-18(13,21)22)9-25(24)14(26)11-8-17(11,19)20/h4,11-13,23H,1,5-10H2,2-3H3/t11-,12+,13-/m0/s1.
What are the key properties of prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate?
prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate has a molecular weight of 407.41 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(3aR,6aS)-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-6,6-difluoro-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 167404623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).