cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate

C27H31NO4 — CID 58977714

About cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate

cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate (PubChem CID 58977714) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate
• PubChem CID: 58977714
• Molecular Formula: C27H31NO4
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.23
• IUPAC Name: cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CCC[C@H]1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
• InChI: InChI=1S/C27H31NO4/c1-19-25(28-26(32-19)22-7-4-3-5-8-22)17-18-31-23-15-12-20(13-16-23)11-14-21-9-6-10-24(21)27(29)30-2/h3-5,7-8,12-13,15-16,21,24H,6,9-11,14,17-18H2,1-2H3/t21-,24+/m0/s1
• InChIKey: TWGBFGCBLYWRIZ-XUZZJYLKSA-N
• XLogP: 5.79
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate?

The IUPAC name of cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate (CID 58977714) is cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate.

What is the SMILES notation for cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate?

The canonical SMILES for cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.

What is the InChIKey of cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate?

The InChIKey is TWGBFGCBLYWRIZ-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H31NO4/c1-19-25(28-26(32-19)22-7-4-3-5-8-22)17-18-31-23-15-12-20(13-16-23)11-14-21-9-6-10-24(21)27(29)30-2/h3-5,7-8,12-13,15-16,21,24H,6,9-11,14,17-18H2,1-2H3/t21-,24+/m0/s1.

What are the key properties of cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate?

cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,2S)-2-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 58977714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).