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

C21H35F2N3O4 — CID 163284074

IUPACtert-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
SMILESC=CCOC(=O)C(C)(C)CCN1[C@@H]2[C@H](CN1CC)N(C(=O)OC(C)(C)C)CC2(F)F
InChIInChI=1S/C21H35F2N3O4/c1-8-12-29-17(27)20(6,7)10-11-26-16-15(13-24(26)9-2)25(14-21(16,22)23)18(28)30-19(3,4)5/h8,15-16H,1,9-14H2,2-7H3/t15-,16+/m0/s1
InChIKeyLEUYFLBEEOAVJI-JKSUJKDBSA-N
MW431.52 g/mol
LogP3.31
Rot. Bonds7

About 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

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 (PubChem CID 163284074) has the molecular formula C21H35F2N3O4 and a molecular weight of 431.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163284074
Molecular FormulaC21H35F2N3O4
Molecular Weight431.52 g/mol
Exact Mass431.26
IUPAC Nametert-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
SMILESC=CCOC(=O)C(C)(C)CCN1[C@@H]2[C@H](CN1CC)N(C(=O)OC(C)(C)C)CC2(F)F
InChIInChI=1S/C21H35F2N3O4/c1-8-12-29-17(27)20(6,7)10-11-26-16-15(13-24(26)9-2)25(14-21(16,22)23)18(28)30-19(3,4)5/h8,15-16H,1,9-14H2,2-7H3/t15-,16+/m0/s1
InChIKeyLEUYFLBEEOAVJI-JKSUJKDBSA-N
XLogP3.31
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C(C)(C)CCN1[C@@H]2[C@H](CN1CC)N(C(=O)OC(C)(C)C)CC2(F)F.
What is the InChIKey of 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?
The InChIKey is LEUYFLBEEOAVJI-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H35F2N3O4/c1-8-12-29-17(27)20(6,7)10-11-26-16-15(13-24(26)9-2)25(14-21(16,22)23)18(28)30-19(3,4)5/h8,15-16H,1,9-14H2,2-7H3/t15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163284074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).