methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate

C12H17N3O2 — CID 156540993

IUPACmethyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(c2cccc(N)n2)C1
InChIInChI=1S/C12H17N3O2/c1-12(11(16)17-2)6-7-15(8-12)10-5-3-4-9(13)14-10/h3-5H,6-8H2,1-2H3,(H2,13,14)
InChIKeyXIFFQNBTGXHTFU-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.05
Rot. Bonds2

About methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate

methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 156540993) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate
PubChem CID156540993
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C)CCN(c2cccc(N)n2)C1
InChIInChI=1S/C12H17N3O2/c1-12(11(16)17-2)6-7-15(8-12)10-5-3-4-9(13)14-10/h3-5H,6-8H2,1-2H3,(H2,13,14)
InChIKeyXIFFQNBTGXHTFU-UHFFFAOYSA-N
XLogP1.05
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate (CID 156540993) is methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate is COC(=O)C1(C)CCN(c2cccc(N)n2)C1.
What is the InChIKey of methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate?
The InChIKey is XIFFQNBTGXHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(11(16)17-2)6-7-15(8-12)10-5-3-4-9(13)14-10/h3-5H,6-8H2,1-2H3,(H2,13,14).
What are the key properties of methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate?
methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 156540993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).