tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate

C30H39BrN2O5 — CID 102599818

About tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate

tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate (PubChem CID 102599818) has the molecular formula C30H39BrN2O5 and a molecular weight of 587.56 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate
• PubChem CID: 102599818
• Molecular Formula: C30H39BrN2O5
• Molecular Weight: 587.56 g/mol
• Exact Mass: 586.20
• IUPAC Name: tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCc1cccc(CCCBr)c1CCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1
• InChI: InChI=1S/C30H39BrN2O5/c1-30(2,3)38-28(35)32-19-9-15-24-13-7-12-23(14-8-18-31)26(24)16-17-27(34)33-25(21-37-29(33)36)20-22-10-5-4-6-11-22/h4-7,10-13,25H,8-9,14-21H2,1-3H3,(H,32,35)/t25-/m1/s1
• InChIKey: QMOCSELWTIRMED-RUZDIDTESA-N
• XLogP: 5.99
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate (CID 102599818) is tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cccc(CCCBr)c1CCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1.

What is the InChIKey of tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate?

The InChIKey is QMOCSELWTIRMED-RUZDIDTESA-N. The full InChI is InChI=1S/C30H39BrN2O5/c1-30(2,3)38-28(35)32-19-9-15-24-13-7-12-23(14-8-18-31)26(24)16-17-27(34)33-25(21-37-29(33)36)20-22-10-5-4-6-11-22/h4-7,10-13,25H,8-9,14-21H2,1-3H3,(H,32,35)/t25-/m1/s1.

What are the key properties of tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate?

tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate has a molecular weight of 587.56 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]-3-(3-bromopropyl)phenyl]propyl]carbamate is sourced from PubChem (CID 102599818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).