1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate

C15H21BrN4O4 — CID 169121613

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2cncc(Br)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrN4O4/c1-15(2,3)24-14(22)20-8-9(5-10(20)13(21)23-4)18-12-7-17-6-11(16)19-12/h6-7,9-10H,5,8H2,1-4H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyQRFLIEQNEJOKDM-UWVGGRQHSA-N
MW401.26 g/mol
LogP2.20
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 169121613) has the molecular formula C15H21BrN4O4 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate
PubChem CID169121613
Molecular FormulaC15H21BrN4O4
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2cncc(Br)n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrN4O4/c1-15(2,3)24-14(22)20-8-9(5-10(20)13(21)23-4)18-12-7-17-6-11(16)19-12/h6-7,9-10H,5,8H2,1-4H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyQRFLIEQNEJOKDM-UWVGGRQHSA-N
XLogP2.20
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate (CID 169121613) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Nc2cncc(Br)n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is QRFLIEQNEJOKDM-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H21BrN4O4/c1-15(2,3)24-14(22)20-8-9(5-10(20)13(21)23-4)18-12-7-17-6-11(16)19-12/h6-7,9-10H,5,8H2,1-4H3,(H,18,19)/t9-,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 401.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[(6-bromopyrazin-2-yl)amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 169121613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).