(3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid

C33H46N2O9 — CID 87592421

About (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid

(3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 87592421) has the molecular formula C33H46N2O9 and a molecular weight of 614.74 g/mol. Its IUPAC name is (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 87592421
• Molecular Formula: C33H46N2O9
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.32
• IUPAC Name: (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CN(C(=O)O)C[C@H]2OC[C@H]2CO2)cc1
• InChI: InChI=1S/C33H46N2O9/c1-38-14-3-4-16-40-26-9-7-25(8-10-26)32-30(19-35(33(36)37)20-31(32)44-23-27-22-42-27)43-21-24-6-11-29-28(18-24)34(13-17-41-29)12-5-15-39-2/h6-11,18,27,30-32H,3-5,12-17,19-23H2,1-2H3,(H,36,37)/t27-,30+,31-,32-/m1/s1
• InChIKey: OEFNNCXVRAUXKO-PNEQTXRNSA-N
• XLogP: 4.17
• TPSA: 111.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid (CID 87592421) is (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid is COCCCCOc1ccc([C@@H]2[C@@H](OCc3ccc4c(c3)N(CCCOC)CCO4)CN(C(=O)O)C[C@H]2OC[C@H]2CO2)cc1.

What is the InChIKey of (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is OEFNNCXVRAUXKO-PNEQTXRNSA-N. The full InChI is InChI=1S/C33H46N2O9/c1-38-14-3-4-16-40-26-9-7-25(8-10-26)32-30(19-35(33(36)37)20-31(32)44-23-27-22-42-27)43-21-24-6-11-29-28(18-24)34(13-17-41-29)12-5-15-39-2/h6-11,18,27,30-32H,3-5,12-17,19-23H2,1-2H3,(H,36,37)/t27-,30+,31-,32-/m1/s1.

What are the key properties of (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid?

(3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 614.74 g/mol, XLogP of 4.17, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 87592421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).