tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C29H34ClFN4O7 — CID 70843885

About tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70843885) has the molecular formula C29H34ClFN4O7 and a molecular weight of 605.06 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 70843885
• Molecular Formula: C29H34ClFN4O7
• Molecular Weight: 605.06 g/mol
• Exact Mass: 604.21
• IUPAC Name: tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCOc1ccc(C(=O)NNC(=O)c2cc(F)c(OC[C@@H]3[C@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2Cl)cc1C#N
• InChI: InChI=1S/C29H34ClFN4O7/c1-8-39-23-10-9-17(11-18(23)14-32)25(36)33-34-26(37)19-12-21(31)24(13-20(19)30)40-15-22-16(2)41-29(6,7)35(22)27(38)42-28(3,4)5/h9-13,16,22H,8,15H2,1-7H3,(H,33,36)(H,34,37)/t16-,22+/m0/s1
• InChIKey: GBLOJKQUNZLRNG-KSFYIVLOSA-N
• XLogP: 4.96
• TPSA: 139.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.06
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 70843885) is tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CCOc1ccc(C(=O)NNC(=O)c2cc(F)c(OC[C@@H]3[C@H](C)OC(C)(C)N3C(=O)OC(C)(C)C)cc2Cl)cc1C#N.

What is the InChIKey of tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is GBLOJKQUNZLRNG-KSFYIVLOSA-N. The full InChI is InChI=1S/C29H34ClFN4O7/c1-8-39-23-10-9-17(11-18(23)14-32)25(36)33-34-26(37)19-12-21(31)24(13-20(19)30)40-15-22-16(2)41-29(6,7)35(22)27(38)42-28(3,4)5/h9-13,16,22H,8,15H2,1-7H3,(H,33,36)(H,34,37)/t16-,22+/m0/s1.

What are the key properties of tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 605.06 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,5S)-4-[[5-chloro-4-[[(3-cyano-4-ethoxybenzoyl)amino]carbamoyl]-2-fluorophenoxy]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70843885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).