methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate

C13H16N4O3 — CID 94795811

IUPACmethyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate
SMILESCC[C@](C)(NC(=O)c1cnn2cccnc12)C(=O)OC
InChIInChI=1S/C13H16N4O3/c1-4-13(2,12(19)20-3)16-11(18)9-8-15-17-7-5-6-14-10(9)17/h5-8H,4H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyREWXMUSGSAVRBH-ZDUSSCGKSA-N
MW276.30 g/mol
LogP0.80
Rot. Bonds4

About methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate

methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate (PubChem CID 94795811) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate
PubChem CID94795811
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Namemethyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate
SMILESCC[C@](C)(NC(=O)c1cnn2cccnc12)C(=O)OC
InChIInChI=1S/C13H16N4O3/c1-4-13(2,12(19)20-3)16-11(18)9-8-15-17-7-5-6-14-10(9)17/h5-8H,4H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyREWXMUSGSAVRBH-ZDUSSCGKSA-N
XLogP0.80
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate?
The IUPAC name of methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate (CID 94795811) is methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate?
The canonical SMILES for methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate is CC[C@](C)(NC(=O)c1cnn2cccnc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate?
The InChIKey is REWXMUSGSAVRBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-4-13(2,12(19)20-3)16-11(18)9-8-15-17-7-5-6-14-10(9)17/h5-8H,4H2,1-3H3,(H,16,18)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate?
methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate has a molecular weight of 276.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)butanoate is sourced from PubChem (CID 94795811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).