tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C16H24N4O2 — CID 118876849

IUPACtert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cnc(N[C@@H]2C[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)cn1
InChIInChI=1S/C16H24N4O2/c1-10-7-18-14(8-17-10)19-12-5-11-6-13(12)20(9-11)15(21)22-16(2,3)4/h7-8,11-13H,5-6,9H2,1-4H3,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyBCIPNTKLXIWIDC-XQQFMLRXSA-N
MW304.39 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 118876849) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID118876849
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Nametert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cnc(N[C@@H]2C[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)cn1
InChIInChI=1S/C16H24N4O2/c1-10-7-18-14(8-17-10)19-12-5-11-6-13(12)20(9-11)15(21)22-16(2,3)4/h7-8,11-13H,5-6,9H2,1-4H3,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyBCIPNTKLXIWIDC-XQQFMLRXSA-N
XLogP2.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876575
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate
CID 170242347
6-[(5-methoxy-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 150357745
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
tert-butyl (3aS,6aR)-5-[(5-iodopyrazin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 156511261
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90414851
tert-butyl (1S,2R,4R)-2-[[5-(difluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118867992
tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328104
[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridin-2-ylphenyl)methanone
CID 126745539
tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191137

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 118876849) is tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is Cc1cnc(N[C@@H]2C[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)cn1.
What is the InChIKey of tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BCIPNTKLXIWIDC-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-10-7-18-14(8-17-10)19-12-5-11-6-13(12)20(9-11)15(21)22-16(2,3)4/h7-8,11-13H,5-6,9H2,1-4H3,(H,18,19)/t11-,12+,13-/m0/s1.
What are the key properties of tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 118876849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).