trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

C24H28N2O6 — CID 155180609

About trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 155180609) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 155180609
• Molecular Formula: C24H28N2O6
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.19
• IUPAC Name: trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-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)c1COC(=O)N1C[C@H]2C[C@H]2C1
• InChI: InChI=1S/C24H28N2O6/c1-14-21(13-30-24(29)26-11-17-9-18(17)12-26)22(32-25-14)15-5-7-19(8-6-15)31-20-4-2-3-16(10-20)23(27)28/h5-8,16-18,20H,2-4,9-13H2,1H3,(H,27,28)/t16-,17-,18+,20-/m0/s1
• InChIKey: PXLZNVFUOGDCEN-GNBUJSLZSA-N
• XLogP: 4.26
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	4.26
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-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 155180609) is trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-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)c1COC(=O)N1C[C@H]2C[C@H]2C1.

What is the InChIKey of trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is PXLZNVFUOGDCEN-GNBUJSLZSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-14-21(13-30-24(29)26-11-17-9-18(17)12-26)22(32-25-14)15-5-7-19(8-6-15)31-20-4-2-3-16(10-20)23(27)28/h5-8,16-18,20H,2-4,9-13H2,1H3,(H,27,28)/t16-,17-,18+,20-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 4.26, 6 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-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155180609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).