6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

C31H40FNO4 — CID 54585407

About 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (PubChem CID 54585407) has the molecular formula C31H40FNO4 and a molecular weight of 509.66 g/mol. Its IUPAC name is 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
• PubChem CID: 54585407
• Molecular Formula: C31H40FNO4
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.29
• IUPAC Name: 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
• SMILES: Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2C2CC3CC2C2C(C(=O)O)C32)cc1F
• InChI: InChI=1S/C31H40FNO4/c1-17-9-10-19(11-26(17)32)14-31(3,4)33-15-21(34)16-37-18(2)22-7-5-6-8-23(22)24-12-20-13-25(24)28-27(20)29(28)30(35)36/h5-11,18,20-21,24-25,27-29,33-34H,12-16H2,1-4H3,(H,35,36)/t18-,20?,21-,24?,25?,27?,28?,29?/m1/s1
• InChIKey: OLALWTFFZKWKBI-CFZMFYMSSA-N
• XLogP: 5.25
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

The IUPAC name of 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (CID 54585407) is 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

What is the SMILES notation for 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

The canonical SMILES for 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2C2CC3CC2C2C(C(=O)O)C32)cc1F.

What is the InChIKey of 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

The InChIKey is OLALWTFFZKWKBI-CFZMFYMSSA-N. The full InChI is InChI=1S/C31H40FNO4/c1-17-9-10-19(11-26(17)32)14-31(3,4)33-15-21(34)16-37-18(2)22-7-5-6-8-23(22)24-12-20-13-25(24)28-27(20)29(28)30(35)36/h5-11,18,20-21,24-25,27-29,33-34H,12-16H2,1-4H3,(H,35,36)/t18-,20?,21-,24?,25?,27?,28?,29?/m1/s1.

What are the key properties of 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid has a molecular weight of 509.66 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is sourced from PubChem (CID 54585407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).