tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate

C20H33F2N3O4 — CID 167404640

IUPACtert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate
SMILES[2H]C([2H])([2H])N1C[C@@H]2[C@H](N1CCC(C)(C)C(=O)OCC=C)C(F)(F)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H33F2N3O4/c1-8-11-28-16(26)19(5,6)9-10-25-15-14(12-23(25)7)24(13-20(15,21)22)17(27)29-18(2,3)4/h8,14-15H,1,9-13H2,2-7H3/t14-,15+/m1/s1/i7D3
InChIKeyLTTLSYBDDRKGBF-HNEMTUTOSA-N
MW420.52 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate

tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate (PubChem CID 167404640) has the molecular formula C20H33F2N3O4 and a molecular weight of 420.52 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate
PubChem CID167404640
Molecular FormulaC20H33F2N3O4
Molecular Weight420.52 g/mol
Exact Mass420.26
IUPAC Nametert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate
SMILES[2H]C([2H])([2H])N1C[C@@H]2[C@H](N1CCC(C)(C)C(=O)OCC=C)C(F)(F)CN2C(=O)OC(C)(C)C
InChIInChI=1S/C20H33F2N3O4/c1-8-11-28-16(26)19(5,6)9-10-25-15-14(12-23(25)7)24(13-20(15,21)22)17(27)29-18(2,3)4/h8,14-15H,1,9-13H2,2-7H3/t14-,15+/m1/s1/i7D3
InChIKeyLTTLSYBDDRKGBF-HNEMTUTOSA-N
XLogP2.92
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-2-ethyl-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate
CID 163284074
tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 175771715
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
6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid
CID 175210704
6-O-tert-butyl 2-O-prop-2-enyl 7-hydroxy-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 169199515
ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate
CID 163211505
tert-butyl 6,6-difluoro-1-[2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771918
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 97290179
prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate
CID 163284040
prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate;hydrochloride
CID 163284039
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate (CID 167404640) is tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate is [2H]C([2H])([2H])N1C[C@@H]2[C@H](N1CCC(C)(C)C(=O)OCC=C)C(F)(F)CN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate?
The InChIKey is LTTLSYBDDRKGBF-HNEMTUTOSA-N. The full InChI is InChI=1S/C20H33F2N3O4/c1-8-11-28-16(26)19(5,6)9-10-25-15-14(12-23(25)7)24(13-20(15,21)22)17(27)29-18(2,3)4/h8,14-15H,1,9-13H2,2-7H3/t14-,15+/m1/s1/i7D3.
What are the key properties of tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate?
tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate has a molecular weight of 420.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-1-(3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-6,6-difluoro-2-(trideuteriomethyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylate is sourced from PubChem (CID 167404640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).