N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

C23H26FN3O6S — CID 41259785

About N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (PubChem CID 41259785) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
• PubChem CID: 41259785
• Molecular Formula: C23H26FN3O6S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.15
• IUPAC Name: N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
• SMILES: COc1ccc([C@@H](C)NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1F
• InChI: InChI=1S/C23H26FN3O6S/c1-15(16-5-8-20(32-2)18(24)13-16)25-22(28)9-12-27-19-7-6-17(14-21(19)33-23(27)29)34(30,31)26-10-3-4-11-26/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,25,28)/t15-/m1/s1
• InChIKey: BVNOTYIJTXLMMF-OAHLLOKOSA-N
• XLogP: 2.79
• TPSA: 110.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

The IUPAC name of N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (CID 41259785) is N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.

What is the SMILES notation for N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

The canonical SMILES for N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is COc1ccc([C@@H](C)NC(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1F.

What is the InChIKey of N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

The InChIKey is BVNOTYIJTXLMMF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-15(16-5-8-20(32-2)18(24)13-16)25-22(28)9-12-27-19-7-6-17(14-21(19)33-23(27)29)34(30,31)26-10-3-4-11-26/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,25,28)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?

N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 491.54 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 41259785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).