tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate

C40H61N3O7 — CID 67335973

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

tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 67335973) has the molecular formula C40H61N3O7 and a molecular weight of 695.94 g/mol. Its IUPAC name is tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate
• PubChem CID: 67335973
• Molecular Formula: C40H61N3O7
• Molecular Weight: 695.94 g/mol
• Exact Mass: 695.45
• IUPAC Name: tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate
• SMILES: CCOC(C)COCc1ccc([C@H]2[C@H](CN3CCCC3)CN(C(=O)OC(C)(C)C)C[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
• InChI: InChI=1S/C40H61N3O7/c1-7-47-30(2)27-46-28-31-11-14-33(15-12-31)38-34(24-41-17-8-9-18-41)25-43(39(44)50-40(3,4)5)26-37(38)49-29-32-13-16-36-35(23-32)42(20-22-48-36)19-10-21-45-6/h11-16,23,30,34,37-38H,7-10,17-22,24-29H2,1-6H3/t30?,34-,37+,38+/m1/s1
• InChIKey: WZECFSPPHSIAPW-LZVRXDOQSA-N
• XLogP: 6.50
• TPSA: 82.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.94
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
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)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate (CID 67335973) is tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate is CCOC(C)COCc1ccc([C@H]2[C@H](CN3CCCC3)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)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate?

The InChIKey is WZECFSPPHSIAPW-LZVRXDOQSA-N. The full InChI is InChI=1S/C40H61N3O7/c1-7-47-30(2)27-46-28-31-11-14-33(15-12-31)38-34(24-41-17-8-9-18-41)25-43(39(44)50-40(3,4)5)26-37(38)49-29-32-13-16-36-35(23-32)42(20-22-48-36)19-10-21-45-6/h11-16,23,30,34,37-38H,7-10,17-22,24-29H2,1-6H3/t30?,34-,37+,38+/m1/s1.

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

tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 695.94 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R,5R)-4-[4-(2-ethoxypropoxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 67335973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).