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

C21H33BN2O2S — CID 162213419

IUPAC(3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane
SMILESC[C@@H]1CN2CC(B3OC(C)(C)C(C)(C)O3)=C[C@H]2CN1Cc1ccccc1.S
InChIInChI=1S/C21H31BN2O2.H2S/c1-16-12-24-14-18(22-25-20(2,3)21(4,5)26-22)11-19(24)15-23(16)13-17-9-7-6-8-10-17;/h6-11,16,19H,12-15H2,1-5H3;1H2/t16-,19+;/m1./s1
InChIKeyZTDVFUBWSNOUBV-VWJDFLIZSA-N
MW388.39 g/mol
LogP3.25
Rot. Bonds3

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

(3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane (PubChem CID 162213419) has the molecular formula C21H33BN2O2S and a molecular weight of 388.39 g/mol. Its IUPAC name is (3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane.

Molecular Properties

Compound Name(3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane
PubChem CID162213419
Molecular FormulaC21H33BN2O2S
Molecular Weight388.39 g/mol
Exact Mass388.24
IUPAC Name(3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane
SMILESC[C@@H]1CN2CC(B3OC(C)(C)C(C)(C)O3)=C[C@H]2CN1Cc1ccccc1.S
InChIInChI=1S/C21H31BN2O2.H2S/c1-16-12-24-14-18(22-25-20(2,3)21(4,5)26-22)11-19(24)15-23(16)13-17-9-7-6-8-10-17;/h6-11,16,19H,12-15H2,1-5H3;1H2/t16-,19+;/m1./s1
InChIKeyZTDVFUBWSNOUBV-VWJDFLIZSA-N
XLogP3.25
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane?
The IUPAC name of (3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane (CID 162213419) is (3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane.
What is the SMILES notation for (3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane?
The canonical SMILES for (3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane is C[C@@H]1CN2CC(B3OC(C)(C)C(C)(C)O3)=C[C@H]2CN1Cc1ccccc1.S.
What is the InChIKey of (3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane?
The InChIKey is ZTDVFUBWSNOUBV-VWJDFLIZSA-N. The full InChI is InChI=1S/C21H31BN2O2.H2S/c1-16-12-24-14-18(22-25-20(2,3)21(4,5)26-22)11-19(24)15-23(16)13-17-9-7-6-8-10-17;/h6-11,16,19H,12-15H2,1-5H3;1H2/t16-,19+;/m1./s1.
What are the key properties of (3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane?
(3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane has a molecular weight of 388.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-2-benzyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine;sulfane is sourced from PubChem (CID 162213419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).