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

C15H25F2N3O2 — CID 167404536

IUPACprop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate
SMILES[2H]C(N1[C@@H]2[C@H](CN1C)NCC2(F)F)C([2H])([2H])C(C)(C)C(=O)OCC=C
InChIInChI=1S/C15H25F2N3O2/c1-5-8-22-13(21)14(2,3)6-7-20-12-11(9-19(20)4)18-10-15(12,16)17/h5,11-12,18H,1,6-10H2,2-4H3/t11-,12+/m0/s1/i6D2,7D/t7?,11-,12+
InChIKeyVPIZOBSPCYRLBN-BZGLMLBCSA-N
MW320.40 g/mol
LogP1.27
Rot. Bonds6

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

prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate (PubChem CID 167404536) has the molecular formula C15H25F2N3O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate
PubChem CID167404536
Molecular FormulaC15H25F2N3O2
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Nameprop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate
SMILES[2H]C(N1[C@@H]2[C@H](CN1C)NCC2(F)F)C([2H])([2H])C(C)(C)C(=O)OCC=C
InChIInChI=1S/C15H25F2N3O2/c1-5-8-22-13(21)14(2,3)6-7-20-12-11(9-19(20)4)18-10-15(12,16)17/h5,11-12,18H,1,6-10H2,2-4H3/t11-,12+/m0/s1/i6D2,7D/t7?,11-,12+
InChIKeyVPIZOBSPCYRLBN-BZGLMLBCSA-N
XLogP1.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.27
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-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate?
The IUPAC name of prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate (CID 167404536) is prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate.
What is the SMILES notation for prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate?
The canonical SMILES for prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate is [2H]C(N1[C@@H]2[C@H](CN1C)NCC2(F)F)C([2H])([2H])C(C)(C)C(=O)OCC=C.
What is the InChIKey of prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate?
The InChIKey is VPIZOBSPCYRLBN-BZGLMLBCSA-N. The full InChI is InChI=1S/C15H25F2N3O2/c1-5-8-22-13(21)14(2,3)6-7-20-12-11(9-19(20)4)18-10-15(12,16)17/h5,11-12,18H,1,6-10H2,2-4H3/t11-,12+/m0/s1/i6D2,7D/t7?,11-,12+.
What are the key properties of prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate?
prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate has a molecular weight of 320.40 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(3aS,6aR)-6,6-difluoro-2-methyl-3a,4,5,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazol-1-yl]-3,3,4-trideuterio-2,2-dimethylbutanoate is sourced from PubChem (CID 167404536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).