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Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane

C19H37BN2O4S2 — CID 159418759

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane
SMILESC[C@H]1[C@@H]2C=C(B3OC(C)(C)C(C)(C)O3)CN2CCN1C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C19H33BN2O4.2H2S/c1-13-15-11-14(20-25-18(5,6)19(7,8)26-20)12-21(15)9-10-22(13)16(23)24-17(2,3)4;;/h11,13,15H,9-10,12H2,1-8H3;2*1H2/t13-,15-;;/m0../s1
InChIKeyLPMNNIHUFXXRJK-USQKXAEFSA-N
MW432.46 g/mol
LogP3.09
Rot. Bonds1

About Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane

Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane (PubChem CID 159418759) has the molecular formula C19H37BN2O4S2 and a molecular weight of 432.46 g/mol. Its IUPAC name is tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane.

Molecular Properties

Compound NameTert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane
PubChem CID159418759
Molecular FormulaC19H37BN2O4S2
Molecular Weight432.46 g/mol
Exact Mass432.23
IUPAC Nametert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane
SMILESC[C@H]1[C@@H]2C=C(B3OC(C)(C)C(C)(C)O3)CN2CCN1C(=O)OC(C)(C)C.S.S
InChIInChI=1S/C19H33BN2O4.2H2S/c1-13-15-11-14(20-25-18(5,6)19(7,8)26-20)12-21(15)9-10-22(13)16(23)24-17(2,3)4;;/h11,13,15H,9-10,12H2,1-8H3;2*1H2/t13-,15-;;/m0../s1
InChIKeyLPMNNIHUFXXRJK-USQKXAEFSA-N
XLogP3.09
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane?
The IUPAC name of Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane (CID 159418759) is tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane.
What is the SMILES notation for Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane?
The canonical SMILES for Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane is C[C@H]1[C@@H]2C=C(B3OC(C)(C)C(C)(C)O3)CN2CCN1C(=O)OC(C)(C)C.S.S.
What is the InChIKey of Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane?
The InChIKey is LPMNNIHUFXXRJK-USQKXAEFSA-N. The full InChI is InChI=1S/C19H33BN2O4.2H2S/c1-13-15-11-14(20-25-18(5,6)19(7,8)26-20)12-21(15)9-10-22(13)16(23)24-17(2,3)4;;/h11,13,15H,9-10,12H2,1-8H3;2*1H2/t13-,15-;;/m0../s1.
What are the key properties of Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane?
Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane has a molecular weight of 432.46 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane is sourced from PubChem (CID 159418759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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