methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate

C13H19N3O2 — CID 99834105

IUPACmethyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1cncnc1)C1CCC1
InChIInChI=1S/C13H19N3O2/c1-10(13(17)18-2)16(12-4-3-5-12)8-11-6-14-9-15-7-11/h6-7,9-10,12H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyCWGKMFDSNDUQOI-JTQLQIEISA-N
MW249.31 g/mol
LogP1.39
Rot. Bonds5

About methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate

methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate (PubChem CID 99834105) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate
PubChem CID99834105
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1cncnc1)C1CCC1
InChIInChI=1S/C13H19N3O2/c1-10(13(17)18-2)16(12-4-3-5-12)8-11-6-14-9-15-7-11/h6-7,9-10,12H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyCWGKMFDSNDUQOI-JTQLQIEISA-N
XLogP1.39
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate (CID 99834105) is methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate is COC(=O)[C@H](C)N(Cc1cncnc1)C1CCC1.
What is the InChIKey of methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate?
The InChIKey is CWGKMFDSNDUQOI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(13(17)18-2)16(12-4-3-5-12)8-11-6-14-9-15-7-11/h6-7,9-10,12H,3-5,8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate?
methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate has a molecular weight of 249.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[cyclobutyl(pyrimidin-5-ylmethyl)amino]propanoate is sourced from PubChem (CID 99834105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).