tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate

C14H21BrN4O3 — CID 167350845

IUPACtert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCOc1nc(Br)cnc1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21BrN4O3/c1-14(2,3)22-13(20)19-6-5-9(8-19)17-11-12(21-4)18-10(15)7-16-11/h7,9H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyZWLQVBFXXAAEHA-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 167350845) has the molecular formula C14H21BrN4O3 and a molecular weight of 373.25 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID167350845
Molecular FormulaC14H21BrN4O3
Molecular Weight373.25 g/mol
Exact Mass372.08
IUPAC Nametert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCOc1nc(Br)cnc1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21BrN4O3/c1-14(2,3)22-13(20)19-6-5-9(8-19)17-11-12(21-4)18-10(15)7-16-11/h7,9H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyZWLQVBFXXAAEHA-UHFFFAOYSA-N
XLogP2.67
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 167351130
2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone
CID 175417525
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[(6-bromo-1,7-naphthyridin-8-yl)amino]pyrrolidine-1-carboxylate
CID 90387015
CID 174147997
CID 174147997
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
1-[(3R)-3-[(5-amino-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethanone
CID 170364307
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate (CID 167350845) is tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate is COc1nc(Br)cnc1NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is ZWLQVBFXXAAEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O3/c1-14(2,3)22-13(20)19-6-5-9(8-19)17-11-12(21-4)18-10(15)7-16-11/h7,9H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167350845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).