methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate

C13H20ClN5O2 — CID 171787610

IUPACmethyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC[C@@H](Nc2nnc(Cl)c(C)n2)C1
InChIInChI=1S/C13H20ClN5O2/c1-9-12(14)17-18-13(15-9)16-10-4-3-6-19(8-10)7-5-11(20)21-2/h10H,3-8H2,1-2H3,(H,15,16,18)/t10-/m1/s1
InChIKeyUGOYQQRMNXUVJI-SNVBAGLBSA-N
MW313.79 g/mol
LogP1.27
Rot. Bonds5

About methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate

methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate (PubChem CID 171787610) has the molecular formula C13H20ClN5O2 and a molecular weight of 313.79 g/mol. Its IUPAC name is methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate
PubChem CID171787610
Molecular FormulaC13H20ClN5O2
Molecular Weight313.79 g/mol
Exact Mass313.13
IUPAC Namemethyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC[C@@H](Nc2nnc(Cl)c(C)n2)C1
InChIInChI=1S/C13H20ClN5O2/c1-9-12(14)17-18-13(15-9)16-10-4-3-6-19(8-10)7-5-11(20)21-2/h10H,3-8H2,1-2H3,(H,15,16,18)/t10-/m1/s1
InChIKeyUGOYQQRMNXUVJI-SNVBAGLBSA-N
XLogP1.27
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate (CID 171787610) is methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate is COC(=O)CCN1CCC[C@@H](Nc2nnc(Cl)c(C)n2)C1.
What is the InChIKey of methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate?
The InChIKey is UGOYQQRMNXUVJI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20ClN5O2/c1-9-12(14)17-18-13(15-9)16-10-4-3-6-19(8-10)7-5-11(20)21-2/h10H,3-8H2,1-2H3,(H,15,16,18)/t10-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate?
methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate has a molecular weight of 313.79 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate is sourced from PubChem (CID 171787610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).