3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C34H43BrN6O4 — CID 159517958

IUPAC3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESBrc1cccnc1.CC(C)(C)OC(=O)N1CCn2c(ccc2-c2cccnc2)C1.CC(C)(C)OC(=O)N1CCn2cccc2C1
InChIInChI=1S/C17H21N3O2.C12H18N2O2.C5H4BrN/c1-17(2,3)22-16(21)19-9-10-20-14(12-19)6-7-15(20)13-5-4-8-18-11-13;1-12(2,3)16-11(15)14-8-7-13-6-4-5-10(13)9-14;6-5-2-1-3-7-4-5/h4-8,11H,9-10,12H2,1-3H3;4-6H,7-9H2,1-3H3;1-4H
InChIKeyMBLGCWJYHFZRRD-UHFFFAOYSA-N
MW679.66 g/mol
LogP7.38
Rot. Bonds1

About 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 159517958) has the molecular formula C34H43BrN6O4 and a molecular weight of 679.66 g/mol. Its IUPAC name is 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID159517958
Molecular FormulaC34H43BrN6O4
Molecular Weight679.66 g/mol
Exact Mass678.25
IUPAC Name3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESBrc1cccnc1.CC(C)(C)OC(=O)N1CCn2c(ccc2-c2cccnc2)C1.CC(C)(C)OC(=O)N1CCn2cccc2C1
InChIInChI=1S/C17H21N3O2.C12H18N2O2.C5H4BrN/c1-17(2,3)22-16(21)19-9-10-20-14(12-19)6-7-15(20)13-5-4-8-18-11-13;1-12(2,3)16-11(15)14-8-7-13-6-4-5-10(13)9-14;6-5-2-1-3-7-4-5/h4-8,11H,9-10,12H2,1-3H3;4-6H,7-9H2,1-3H3;1-4H
InChIKeyMBLGCWJYHFZRRD-UHFFFAOYSA-N
XLogP7.38
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.66
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 159517958) is 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is Brc1cccnc1.CC(C)(C)OC(=O)N1CCn2c(ccc2-c2cccnc2)C1.CC(C)(C)OC(=O)N1CCn2cccc2C1.
What is the InChIKey of 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is MBLGCWJYHFZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.C12H18N2O2.C5H4BrN/c1-17(2,3)22-16(21)19-9-10-20-14(12-19)6-7-15(20)13-5-4-8-18-11-13;1-12(2,3)16-11(15)14-8-7-13-6-4-5-10(13)9-14;6-5-2-1-3-7-4-5/h4-8,11H,9-10,12H2,1-3H3;4-6H,7-9H2,1-3H3;1-4H.
What are the key properties of 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 679.66 g/mol, XLogP of 7.38, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;tert-butyl 3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl 6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 159517958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).