cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid

C52H54N2O12 — CID 163818873

About cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid (PubChem CID 163818873) has the molecular formula C52H54N2O12 and a molecular weight of 899.01 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
• PubChem CID: 163818873
• Molecular Formula: C52H54N2O12
• Molecular Weight: 899.01 g/mol
• Exact Mass: 898.37
• IUPAC Name: cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(O[C@H]3CC[C@@H](C(=O)O)C3)cc2)c1CC(=O)O[C@H](C)c1ccccc1.Cc1noc(-c2ccc(O[C@H]3CC[C@H](C(=O)O)C3)cc2)c1CC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/2C26H27NO6/c2*1-16-23(15-24(28)31-17(2)18-6-4-3-5-7-18)25(33-27-16)19-8-11-21(12-9-19)32-22-13-10-20(14-22)26(29)30/h2*3-9,11-12,17,20,22H,10,13-15H2,1-2H3,(H,29,30)/t17-,20+,22+;17-,20-,22+/m11/s1
• InChIKey: NTRVMWKMGZNGIM-BIUVZDCPSA-N
• XLogP: 10.26
• TPSA: 197.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.01
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid (CID 163818873) is cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CC[C@@H](C(=O)O)C3)cc2)c1CC(=O)O[C@H](C)c1ccccc1.Cc1noc(-c2ccc(O[C@H]3CC[C@H](C(=O)O)C3)cc2)c1CC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid?

The InChIKey is NTRVMWKMGZNGIM-BIUVZDCPSA-N. The full InChI is InChI=1S/2C26H27NO6/c2*1-16-23(15-24(28)31-17(2)18-6-4-3-5-7-18)25(33-27-16)19-8-11-21(12-9-19)32-22-13-10-20(14-22)26(29)30/h2*3-9,11-12,17,20,22H,10,13-15H2,1-2H3,(H,29,30)/t17-,20+,22+;17-,20-,22+/m11/s1.

What are the key properties of cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid?

cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid has a molecular weight of 899.01 g/mol, XLogP of 10.26, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 163818873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).