tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C37H56N2O10 — CID 68514072

About tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68514072) has the molecular formula C37H56N2O10 and a molecular weight of 688.86 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 68514072
• Molecular Formula: C37H56N2O10
• Molecular Weight: 688.86 g/mol
• Exact Mass: 688.39
• IUPAC Name: tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[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)CC[C@]3(OCC(O)COC)c3ccc(COCCOC)cc3)cc21
• InChI: InChI=1S/C37H56N2O10/c1-36(2,3)49-35(41)39-16-14-37(48-27-31(40)26-44-6,30-11-8-28(9-12-30)24-45-21-20-43-5)34(23-39)47-25-29-10-13-33-32(22-29)38(17-19-46-33)15-7-18-42-4/h8-13,22,31,34,40H,7,14-21,23-27H2,1-6H3/t31?,34-,37-/m0/s1
• InChIKey: UTKQOMHWCCRSKG-QZJPYRIUSA-N
• XLogP: 4.53
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.86
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 68514072) is tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[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)CC[C@]3(OCC(O)COC)c3ccc(COCCOC)cc3)cc21.

What is the InChIKey of tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is UTKQOMHWCCRSKG-QZJPYRIUSA-N. The full InChI is InChI=1S/C37H56N2O10/c1-36(2,3)49-35(41)39-16-14-37(48-27-31(40)26-44-6,30-11-8-28(9-12-30)24-45-21-20-43-5)34(23-39)47-25-29-10-13-33-32(22-29)38(17-19-46-33)15-7-18-42-4/h8-13,22,31,34,40H,7,14-21,23-27H2,1-6H3/t31?,34-,37-/m0/s1.

What are the key properties of tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 688.86 g/mol, XLogP of 4.53, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-4-(2-hydroxy-3-methoxypropoxy)-4-[4-(2-methoxyethoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68514072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).