methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate

C18H25N3O3 — CID 99780816

About methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate

methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate (PubChem CID 99780816) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate
• PubChem CID: 99780816
• Molecular Formula: C18H25N3O3
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.19
• IUPAC Name: methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc([C@H](C)N2CCC[C@H](Cc3nccn3C)C2)o1
• InChI: InChI=1S/C18H25N3O3/c1-13(15-6-7-16(24-15)18(22)23-3)21-9-4-5-14(12-21)11-17-19-8-10-20(17)2/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: FZTPRAWANMHAEE-UONOGXRCSA-N
• XLogP: 2.82
• TPSA: 60.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate (CID 99780816) is methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate is COC(=O)c1ccc([C@H](C)N2CCC[C@H](Cc3nccn3C)C2)o1.

What is the InChIKey of methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate?

The InChIKey is FZTPRAWANMHAEE-UONOGXRCSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13(15-6-7-16(24-15)18(22)23-3)21-9-4-5-14(12-21)11-17-19-8-10-20(17)2/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3/t13-,14+/m0/s1.

What are the key properties of methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate?

methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(1S)-1-[(3R)-3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 99780816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).