N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide

C21H33ClFN3O5 — CID 155633928

About N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide

N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide (PubChem CID 155633928) has the molecular formula C21H33ClFN3O5 and a molecular weight of 461.96 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide
• PubChem CID: 155633928
• Molecular Formula: C21H33ClFN3O5
• Molecular Weight: 461.96 g/mol
• Exact Mass: 461.21
• IUPAC Name: N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide
• SMILES: CC1CC(C(=O)NC23CCC(NC(=O)COC4CCC(F)C(Cl)C4)(CC2)[C@@H](O)C3)ON1
• InChI: InChI=1S/C21H33ClFN3O5/c1-12-8-16(31-26-12)19(29)25-20-4-6-21(7-5-20,17(27)10-20)24-18(28)11-30-13-2-3-15(23)14(22)9-13/h12-17,26-27H,2-11H2,1H3,(H,24,28)(H,25,29)/t12?,13?,14?,15?,16?,17-,20?,21?/m0/s1
• InChIKey: CFPNQPJEFPSBTG-NJQKJTOFSA-N
• XLogP: 1.23
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.96
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide?

The IUPAC name of N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide (CID 155633928) is N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide.

What is the SMILES notation for N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide?

The canonical SMILES for N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide is CC1CC(C(=O)NC23CCC(NC(=O)COC4CCC(F)C(Cl)C4)(CC2)[C@@H](O)C3)ON1.

What is the InChIKey of N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide?

The InChIKey is CFPNQPJEFPSBTG-NJQKJTOFSA-N. The full InChI is InChI=1S/C21H33ClFN3O5/c1-12-8-16(31-26-12)19(29)25-20-4-6-21(7-5-20,17(27)10-20)24-18(28)11-30-13-2-3-15(23)14(22)9-13/h12-17,26-27H,2-11H2,1H3,(H,24,28)(H,25,29)/t12?,13?,14?,15?,16?,17-,20?,21?/m0/s1.

What are the key properties of N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide?

N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide has a molecular weight of 461.96 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-methyl-1,2-oxazolidine-5-carboxamide is sourced from PubChem (CID 155633928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).