tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C36H55N3O7 — CID 67336412

About tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 67336412) has the molecular formula C36H55N3O7 and a molecular weight of 641.85 g/mol. Its IUPAC name is tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 67336412
• Molecular Formula: C36H55N3O7
• Molecular Weight: 641.85 g/mol
• Exact Mass: 641.40
• IUPAC Name: tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: CCO[C@H](C)COCc1ccc([C@H]2[C@H](CN)CN(C(=O)OC(C)(C)C)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C36H55N3O7/c1-7-43-26(2)23-42-24-27-9-12-29(13-10-27)34-30(20-37)21-39(35(40)46-36(3,4)5)22-33(34)45-25-28-11-14-32-31(19-28)38(16-18-44-32)15-8-17-41-6/h9-14,19,26,30,33-34H,7-8,15-18,20-25,37H2,1-6H3/t26-,30-,33+,34+/m1/s1
• InChIKey: OZYJKZUDYXYDBR-GQXWUIARSA-N
• XLogP: 5.36
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.85
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 67336412) is tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is CCO[C@H](C)COCc1ccc([C@H]2[C@H](CN)CN(C(=O)OC(C)(C)C)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.

What is the InChIKey of tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is OZYJKZUDYXYDBR-GQXWUIARSA-N. The full InChI is InChI=1S/C36H55N3O7/c1-7-43-26(2)23-42-24-27-9-12-29(13-10-27)34-30(20-37)21-39(35(40)46-36(3,4)5)22-33(34)45-25-28-11-14-32-31(19-28)38(16-18-44-32)15-8-17-41-6/h9-14,19,26,30,33-34H,7-8,15-18,20-25,37H2,1-6H3/t26-,30-,33+,34+/m1/s1.

What are the key properties of tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 641.85 g/mol, XLogP of 5.36, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R,5R)-3-(aminomethyl)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67336412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).