ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

C29H33N3O7 — CID 98364656

About ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 98364656) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• PubChem CID: 98364656
• Molecular Formula: C29H33N3O7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.23
• IUPAC Name: ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(Cc3cccc(OC)c3)Cc3ccc4c(c3)OCO4)n2)C1
• InChI: InChI=1S/C29H33N3O7/c1-3-36-29(34)22-7-5-11-32(16-22)28(33)24-18-37-27(30-24)17-31(14-20-6-4-8-23(12-20)35-2)15-21-9-10-25-26(13-21)39-19-38-25/h4,6,8-10,12-13,18,22H,3,5,7,11,14-17,19H2,1-2H3/t22-/m1/s1
• InChIKey: OYIBWKGCLPZQIZ-JOCHJYFZSA-N
• XLogP: 4.03
• TPSA: 103.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 98364656) is ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(Cc3cccc(OC)c3)Cc3ccc4c(c3)OCO4)n2)C1.

What is the InChIKey of ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The InChIKey is OYIBWKGCLPZQIZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-3-36-29(34)22-7-5-11-32(16-22)28(33)24-18-37-27(30-24)17-31(14-20-6-4-8-23(12-20)35-2)15-21-9-10-25-26(13-21)39-19-38-25/h4,6,8-10,12-13,18,22H,3,5,7,11,14-17,19H2,1-2H3/t22-/m1/s1.

What are the key properties of ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 98364656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).