(4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid

C26H34FNO5 — CID 137458327

About (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid

(4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 137458327) has the molecular formula C26H34FNO5 and a molecular weight of 459.56 g/mol. Its IUPAC name is (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid
• PubChem CID: 137458327
• Molecular Formula: C26H34FNO5
• Molecular Weight: 459.56 g/mol
• Exact Mass: 459.24
• IUPAC Name: (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid
• SMILES: CCC1(COc2cc(F)c(C(=O)N3COC[C@H]3C(=O)O)cc2C2CC2)CC2CCCC(C2)C1
• InChI: InChI=1S/C26H34FNO5/c1-2-26(11-16-4-3-5-17(8-16)12-26)14-33-23-10-21(27)20(9-19(23)18-6-7-18)24(29)28-15-32-13-22(28)25(30)31/h9-10,16-18,22H,2-8,11-15H2,1H3,(H,30,31)/t16?,17?,22-,26?/m0/s1
• InChIKey: SVLVBCGETVNCKI-MIBHHHBISA-N
• XLogP: 4.96
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid?

The IUPAC name of (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid (CID 137458327) is (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid.

What is the SMILES notation for (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid?

The canonical SMILES for (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid is CCC1(COc2cc(F)c(C(=O)N3COC[C@H]3C(=O)O)cc2C2CC2)CC2CCCC(C2)C1.

What is the InChIKey of (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid?

The InChIKey is SVLVBCGETVNCKI-MIBHHHBISA-N. The full InChI is InChI=1S/C26H34FNO5/c1-2-26(11-16-4-3-5-17(8-16)12-26)14-33-23-10-21(27)20(9-19(23)18-6-7-18)24(29)28-15-32-13-22(28)25(30)31/h9-10,16-18,22H,2-8,11-15H2,1H3,(H,30,31)/t16?,17?,22-,26?/m0/s1.

What are the key properties of (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid?

(4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 459.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 137458327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).