oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate

C28H46N2O6 — CID 23725769

About oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate

oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate (PubChem CID 23725769) has the molecular formula C28H46N2O6 and a molecular weight of 506.68 g/mol. Its IUPAC name is oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 23725769
• Molecular Formula: C28H46N2O6
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.34
• IUPAC Name: oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate
• SMILES: COCCCOc1cc(C[C@@H](C[C@@H]2CNC[C@H]2NC(=O)OCC2CCOCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C28H46N2O6/c1-20(2)23(14-22-6-7-26(33-4)27(15-22)35-11-5-10-32-3)16-24-17-29-18-25(24)30-28(31)36-19-21-8-12-34-13-9-21/h6-7,15,20-21,23-25,29H,5,8-14,16-19H2,1-4H3,(H,30,31)/t23-,24+,25+/m0/s1
• InChIKey: WGDNHRFMJKOZKH-ISJGIBHGSA-N
• XLogP: 4.06
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate (CID 23725769) is oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate is COCCCOc1cc(C[C@@H](C[C@@H]2CNC[C@H]2NC(=O)OCC2CCOCC2)C(C)C)ccc1OC.

What is the InChIKey of oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate?

The InChIKey is WGDNHRFMJKOZKH-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H46N2O6/c1-20(2)23(14-22-6-7-26(33-4)27(15-22)35-11-5-10-32-3)16-24-17-29-18-25(24)30-28(31)36-19-21-8-12-34-13-9-21/h6-7,15,20-21,23-25,29H,5,8-14,16-19H2,1-4H3,(H,30,31)/t23-,24+,25+/m0/s1.

What are the key properties of oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate?

oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate has a molecular weight of 506.68 g/mol, XLogP of 4.06, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-ylmethyl N-[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 23725769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).