6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

C31H37F2NO4 — CID 54587335

About 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (PubChem CID 54587335) has the molecular formula C31H37F2NO4 and a molecular weight of 525.64 g/mol. Its IUPAC name is 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
• PubChem CID: 54587335
• Molecular Formula: C31H37F2NO4
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.27
• IUPAC Name: 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
• SMILES: CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)cc(F)c1F
• InChI: InChI=1S/C31H37F2NO4/c1-31(2,13-16-7-17-5-3-4-6-18(17)8-16)34-14-21(35)15-38-25-12-19(11-24(32)29(25)33)22-9-20-10-23(22)27-26(20)28(27)30(36)37/h3-6,11-12,16,20-23,26-28,34-35H,7-10,13-15H2,1-2H3,(H,36,37)/t20?,21-,22?,23?,26?,27?,28?/m1/s1
• InChIKey: FGLWBYWIJLRPSI-IYBOAGAWSA-N
• XLogP: 4.95
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

The IUPAC name of 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (CID 54587335) is 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

What is the SMILES notation for 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

The canonical SMILES for 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(C2CC3CC2C2C(C(=O)O)C32)cc(F)c1F.

What is the InChIKey of 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

The InChIKey is FGLWBYWIJLRPSI-IYBOAGAWSA-N. The full InChI is InChI=1S/C31H37F2NO4/c1-31(2,13-16-7-17-5-3-4-6-18(17)8-16)34-14-21(35)15-38-25-12-19(11-24(32)29(25)33)22-9-20-10-23(22)27-26(20)28(27)30(36)37/h3-6,11-12,16,20-23,26-28,34-35H,7-10,13-15H2,1-2H3,(H,36,37)/t20?,21-,22?,23?,26?,27?,28?/m1/s1.

What are the key properties of 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?

6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid has a molecular weight of 525.64 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is sourced from PubChem (CID 54587335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).