tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C33H48N2O8 — CID 90847791

About tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 90847791) has the molecular formula C33H48N2O8 and a molecular weight of 600.75 g/mol. Its IUPAC name is tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 90847791
• Molecular Formula: C33H48N2O8
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.34
• IUPAC Name: tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H](OC[C@@H](C)O)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C33H48N2O8/c1-23(36)21-41-29-19-35(32(37)43-33(2,3)4)20-30(31(29)25-9-11-26(39-6)12-10-25)42-22-24-8-13-28-27(18-24)34(15-17-40-28)14-7-16-38-5/h8-13,18,23,29-31,36H,7,14-17,19-22H2,1-6H3/t23-,29-,30+,31+/m1/s1
• InChIKey: IIGIGAUGZHGVHP-XESKFAIZSA-N
• XLogP: 4.62
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	4.62
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 (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 90847791) is tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H](OC[C@@H](C)O)[C@@H]3c3ccc(OC)cc3)cc21.

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

The InChIKey is IIGIGAUGZHGVHP-XESKFAIZSA-N. The full InChI is InChI=1S/C33H48N2O8/c1-23(36)21-41-29-19-35(32(37)43-33(2,3)4)20-30(31(29)25-9-11-26(39-6)12-10-25)42-22-24-8-13-28-27(18-24)34(15-17-40-28)14-7-16-38-5/h8-13,18,23,29-31,36H,7,14-17,19-22H2,1-6H3/t23-,29-,30+,31+/m1/s1.

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

tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 600.75 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R,5R)-3-[(2R)-2-hydroxypropoxy]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 90847791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).