tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate

C14H18F2N4O3 — CID 59436366

IUPACtert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)Nc1cnccn1
InChIInChI=1S/C14H18F2N4O3/c1-13(2,3)23-12(22)20-8-14(15,16)6-9(20)11(21)19-10-7-17-4-5-18-10/h4-5,7,9H,6,8H2,1-3H3,(H,18,19,21)/t9-/m0/s1
InChIKeyGXMCUPSPCJWKOZ-VIFPVBQESA-N
MW328.32 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 59436366) has the molecular formula C14H18F2N4O3 and a molecular weight of 328.32 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID59436366
Molecular FormulaC14H18F2N4O3
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Nametert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)Nc1cnccn1
InChIInChI=1S/C14H18F2N4O3/c1-13(2,3)23-12(22)20-8-14(15,16)6-9(20)11(21)19-10-7-17-4-5-18-10/h4-5,7,9H,6,8H2,1-3H3,(H,18,19,21)/t9-/m0/s1
InChIKeyGXMCUPSPCJWKOZ-VIFPVBQESA-N
XLogP2.06
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate (CID 59436366) is tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)Nc1cnccn1.
What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is GXMCUPSPCJWKOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F2N4O3/c1-13(2,3)23-12(22)20-8-14(15,16)6-9(20)11(21)19-10-7-17-4-5-18-10/h4-5,7,9H,6,8H2,1-3H3,(H,18,19,21)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-difluoro-2-(pyrazin-2-ylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59436366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).