ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate

C21H29N3O3 — CID 45180380

About ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate

ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate (PubChem CID 45180380) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
• PubChem CID: 45180380
• Molecular Formula: C21H29N3O3
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.22
• IUPAC Name: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2cc(C)[nH]n2)C1
• InChI: InChI=1S/C21H29N3O3/c1-4-27-20(25)21(13-17-7-5-8-19(12-17)26-3)9-6-10-24(15-21)14-18-11-16(2)22-23-18/h5,7-8,11-12H,4,6,9-10,13-15H2,1-3H3,(H,22,23)
• InChIKey: MRRTUAUGELGGCT-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate (CID 45180380) is ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(Cc2cc(C)[nH]n2)C1.

What is the InChIKey of ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate?

The InChIKey is MRRTUAUGELGGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-27-20(25)21(13-17-7-5-8-19(12-17)26-3)9-6-10-24(15-21)14-18-11-16(2)22-23-18/h5,7-8,11-12H,4,6,9-10,13-15H2,1-3H3,(H,22,23).

What are the key properties of ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate?

ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45180380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).