tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C14H18BrFN4O3 — CID 126628223

IUPACtert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cncc(Br)n1
InChIInChI=1S/C14H18BrFN4O3/c1-14(2,3)23-13(22)20-7-8(16)4-9(20)12(21)19-11-6-17-5-10(15)18-11/h5-6,8-9H,4,7H2,1-3H3,(H,18,19,21)/t8-,9+/m1/s1
InChIKeyVXBYJNFLDCEGIG-BDAKNGLRSA-N
MW389.23 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 126628223) has the molecular formula C14H18BrFN4O3 and a molecular weight of 389.23 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID126628223
Molecular FormulaC14H18BrFN4O3
Molecular Weight389.23 g/mol
Exact Mass388.05
IUPAC Nametert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cncc(Br)n1
InChIInChI=1S/C14H18BrFN4O3/c1-14(2,3)23-13(22)20-7-8(16)4-9(20)12(21)19-11-6-17-5-10(15)18-11/h5-6,8-9H,4,7H2,1-3H3,(H,18,19,21)/t8-,9+/m1/s1
InChIKeyVXBYJNFLDCEGIG-BDAKNGLRSA-N
XLogP2.53
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butanoyl-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 75508740
(S)-tert-Butyl 4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 59436366
(2S,4R)-tert-Butyl 4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 59436441
Tert-butyl 4-fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 68472170
4,4-Difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 68474354
Tert-butyl 4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 68475020
4-Fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 68476050
2-Fluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 68726679
Fluoro 2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 68726680
(2S,4R)-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126618333
(2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126618416
(2S,4R)-N-(6-bromopyrazin-2-yl)-N-chloro-4-fluoropyrrolidine-2-carboxamide
CID 140318894

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 126628223) is tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cncc(Br)n1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is VXBYJNFLDCEGIG-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H18BrFN4O3/c1-14(2,3)23-13(22)20-7-8(16)4-9(20)12(21)19-11-6-17-5-10(15)18-11/h5-6,8-9H,4,7H2,1-3H3,(H,18,19,21)/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 389.23 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(6-bromopyrazin-2-yl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 126628223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).