tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate

C13H18BrN3O2 — CID 86340004

IUPACtert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1c1cnc(Br)cn1
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)9-5-4-6-17(9)11-8-15-10(14)7-16-11/h7-9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyKHMXNAULZBIXTP-VIFPVBQESA-N
MW328.21 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate (PubChem CID 86340004) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate
PubChem CID86340004
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Nametert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1c1cnc(Br)cn1
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)9-5-4-6-17(9)11-8-15-10(14)7-16-11/h7-9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyKHMXNAULZBIXTP-VIFPVBQESA-N
XLogP2.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate (CID 86340004) is tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1c1cnc(Br)cn1.
What is the InChIKey of tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is KHMXNAULZBIXTP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)9-5-4-6-17(9)11-8-15-10(14)7-16-11/h7-9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(5-bromopyrazin-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86340004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).