trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

C24H29NO6 — CID 157370223

About trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 157370223) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 157370223
• Molecular Formula: C24H29NO6
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.20
• IUPAC Name: trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CC(=O)O[C@H](C)C1CC1
• InChI: InChI=1S/C24H29NO6/c1-14-21(13-22(26)29-15(2)16-6-7-16)23(31-25-14)17-8-10-19(11-9-17)30-20-5-3-4-18(12-20)24(27)28/h8-11,15-16,18,20H,3-7,12-13H2,1-2H3,(H,27,28)/t15-,18+,20+/m1/s1
• InChIKey: BJRCZUXYCDRBKJ-BPAFIMBUSA-N
• XLogP: 4.56
• TPSA: 98.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 157370223) is trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1CC(=O)O[C@H](C)C1CC1.

What is the InChIKey of trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is BJRCZUXYCDRBKJ-BPAFIMBUSA-N. The full InChI is InChI=1S/C24H29NO6/c1-14-21(13-22(26)29-15(2)16-6-7-16)23(31-25-14)17-8-10-19(11-9-17)30-20-5-3-4-18(12-20)24(27)28/h8-11,15-16,18,20H,3-7,12-13H2,1-2H3,(H,27,28)/t15-,18+,20+/m1/s1.

What are the key properties of trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157370223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).