tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C17H28N4O4 — CID 122420062

IUPACtert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOC(=O)C(CCN)c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2
InChIInChI=1S/C17H28N4O4/c1-11-9-21-14(10-20(11)16(23)25-17(2,3)4)13(8-19-21)12(6-7-18)15(22)24-5/h8,11-12H,6-7,9-10,18H2,1-5H3/t11-,12?/m0/s1
InChIKeyVBVUJXPULVMFFB-PXYINDEMSA-N
MW352.44 g/mol
LogP1.63
Rot. Bonds4

About tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122420062) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID122420062
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Nametert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCOC(=O)C(CCN)c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2
InChIInChI=1S/C17H28N4O4/c1-11-9-21-14(10-20(11)16(23)25-17(2,3)4)13(8-19-21)12(6-7-18)15(22)24-5/h8,11-12H,6-7,9-10,18H2,1-5H3/t11-,12?/m0/s1
InChIKeyVBVUJXPULVMFFB-PXYINDEMSA-N
XLogP1.63
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122420062) is tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is COC(=O)C(CCN)c1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2.
What is the InChIKey of tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is VBVUJXPULVMFFB-PXYINDEMSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-11-9-21-14(10-20(11)16(23)25-17(2,3)4)13(8-19-21)12(6-7-18)15(22)24-5/h8,11-12H,6-7,9-10,18H2,1-5H3/t11-,12?/m0/s1.
What are the key properties of tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122420062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).