methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate

C13H20N2O3 — CID 79415550

IUPACmethyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2CCOCC2)[nH]1
InChIInChI=1S/C13H20N2O3/c1-17-13(16)12-3-2-11(15-12)9-14-8-10-4-6-18-7-5-10/h2-3,10,14-15H,4-9H2,1H3
InChIKeyJJXYNKSFLUXGEL-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.32
Rot. Bonds5

About methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415550) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415550
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2CCOCC2)[nH]1
InChIInChI=1S/C13H20N2O3/c1-17-13(16)12-3-2-11(15-12)9-14-8-10-4-6-18-7-5-10/h2-3,10,14-15H,4-9H2,1H3
InChIKeyJJXYNKSFLUXGEL-UHFFFAOYSA-N
XLogP1.32
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate (CID 79415550) is methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCC2CCOCC2)[nH]1.
What is the InChIKey of methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is JJXYNKSFLUXGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-17-13(16)12-3-2-11(15-12)9-14-8-10-4-6-18-7-5-10/h2-3,10,14-15H,4-9H2,1H3.
What are the key properties of methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).