methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate

C10H12N4O3 — CID 106393417

IUPACmethyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2ncon2)[nH]1
InChIInChI=1S/C10H12N4O3/c1-16-10(15)8-3-2-7(13-8)4-11-5-9-12-6-17-14-9/h2-3,6,11,13H,4-5H2,1H3
InChIKeyIPKSJNXBBQCTSO-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.47
Rot. Bonds5

About methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 106393417) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID106393417
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Namemethyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCc2ncon2)[nH]1
InChIInChI=1S/C10H12N4O3/c1-16-10(15)8-3-2-7(13-8)4-11-5-9-12-6-17-14-9/h2-3,6,11,13H,4-5H2,1H3
InChIKeyIPKSJNXBBQCTSO-UHFFFAOYSA-N
XLogP0.47
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]furan-3-carboxylate
CID 106394089
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415550
methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79413256
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 103460418
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416139
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415869
N-(1,2,4-oxadiazol-3-ylmethyl)-1-pyrimidin-2-ylmethanamine
CID 106398647

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate (CID 106393417) is methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCc2ncon2)[nH]1.
What is the InChIKey of methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is IPKSJNXBBQCTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-16-10(15)8-3-2-7(13-8)4-11-5-9-12-6-17-14-9/h2-3,6,11,13H,4-5H2,1H3.
What are the key properties of methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 106393417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).