tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate

C17H28N4O3 — CID 97168249

IUPACtert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1nccnc1CN(C)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N4O3/c1-17(2,3)24-16(22)21-9-6-13(11-21)10-20(4)12-14-15(23-5)19-8-7-18-14/h7-8,13H,6,9-12H2,1-5H3/t13-/m0/s1
InChIKeySATJUMIUTDKJCA-ZDUSSCGKSA-N
MW336.44 g/mol
LogP2.17
Rot. Bonds5

About tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97168249) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID97168249
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCOc1nccnc1CN(C)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N4O3/c1-17(2,3)24-16(22)21-9-6-13(11-21)10-20(4)12-14-15(23-5)19-8-7-18-14/h7-8,13H,6,9-12H2,1-5H3/t13-/m0/s1
InChIKeySATJUMIUTDKJCA-ZDUSSCGKSA-N
XLogP2.17
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71648386
tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647809
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl (3R)-3-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168288
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate
CID 97168450
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167653
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
(2R)-1-[(3-methoxypyrazin-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168277
tert-butyl 3-[[(3-methoxyquinoxalin-2-yl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71648465

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate (CID 97168249) is tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate is COc1nccnc1CN(C)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is SATJUMIUTDKJCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-17(2,3)24-16(22)21-9-6-13(11-21)10-20(4)12-14-15(23-5)19-8-7-18-14/h7-8,13H,6,9-12H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97168249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).