tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate

C32H46N10O4 — CID 159967570

IUPACtert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(c2cnccn2)c2cnccn2)C1.CC(C)(C)OC(=O)N1CCC(CNc2cnccn2)C1
InChIInChI=1S/C18H24N6O2.C14H22N4O2/c1-18(2,3)26-17(25)23-9-4-14(12-23)13-24(15-10-19-5-7-21-15)16-11-20-6-8-22-16;1-14(2,3)20-13(19)18-7-4-11(10-18)8-17-12-9-15-5-6-16-12/h5-8,10-11,14H,4,9,12-13H2,1-3H3;5-6,9,11H,4,7-8,10H2,1-3H3,(H,16,17)
InChIKeyOEDBAROAFGJFMT-UHFFFAOYSA-N
MW634.79 g/mol
LogP4.81
Rot. Bonds7

About tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 159967570) has the molecular formula C32H46N10O4 and a molecular weight of 634.79 g/mol. Its IUPAC name is tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID159967570
Molecular FormulaC32H46N10O4
Molecular Weight634.79 g/mol
Exact Mass634.37
IUPAC Nametert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(c2cnccn2)c2cnccn2)C1.CC(C)(C)OC(=O)N1CCC(CNc2cnccn2)C1
InChIInChI=1S/C18H24N6O2.C14H22N4O2/c1-18(2,3)26-17(25)23-9-4-14(12-23)13-24(15-10-19-5-7-21-15)16-11-20-6-8-22-16;1-14(2,3)20-13(19)18-7-4-11(10-18)8-17-12-9-15-5-6-16-12/h5-8,10-11,14H,4,9,12-13H2,1-3H3;5-6,9,11H,4,7-8,10H2,1-3H3,(H,16,17)
InChIKeyOEDBAROAFGJFMT-UHFFFAOYSA-N
XLogP4.81
TPSA151.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97171199
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl (3R)-3-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176740
tert-butyl (3S)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171365
tert-butyl (3R)-3-[(2-oxo-2-pyrazin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171366
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249133
tert-butyl (2R)-2-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172702
tert-butyl (3R)-3-[[(1R)-1-pyrazin-2-ylethoxy]methyl]pyrrolidine-1-carboxylate
CID 97175928
tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate (CID 159967570) is tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(c2cnccn2)c2cnccn2)C1.CC(C)(C)OC(=O)N1CCC(CNc2cnccn2)C1.
What is the InChIKey of tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OEDBAROAFGJFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C14H22N4O2/c1-18(2,3)26-17(25)23-9-4-14(12-23)13-24(15-10-19-5-7-21-15)16-11-20-6-8-22-16;1-14(2,3)20-13(19)18-7-4-11(10-18)8-17-12-9-15-5-6-16-12/h5-8,10-11,14H,4,9,12-13H2,1-3H3;5-6,9,11H,4,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 634.79 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[di(pyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate;tert-butyl 3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159967570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).