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

C30H37ClFNO4 — CID 54586368

About 6-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (PubChem CID 54586368) has the molecular formula C30H37ClFNO4 and a molecular weight of 530.08 g/mol. Its IUPAC name is 6-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
• PubChem CID: 54586368
• Molecular Formula: C30H37ClFNO4
• Molecular Weight: 530.08 g/mol
• Exact Mass: 529.24
• IUPAC Name: 6-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
• SMILES: C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)cc1F)c1ccccc1C1CC2CC1C1C(C(=O)O)C21
• InChI: InChI=1S/C30H37ClFNO4/c1-16(37-15-20(34)14-33-30(2,3)13-17-8-9-19(31)12-25(17)32)21-6-4-5-7-22(21)23-10-18-11-24(23)27-26(18)28(27)29(35)36/h4-9,12,16,18,20,23-24,26-28,33-34H,10-11,13-15H2,1-3H3,(H,35,36)/t16-,18?,20-,23?,24?,26?,27?,28?/m1/s1
• InChIKey: KOWGIUPTXRTSNB-YJXXEXCUSA-N
• XLogP: 5.60
• 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	530.08
LogP ≤ 5	5.60
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-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (CID 54586368) is 6-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc(Cl)cc1F)c1ccccc1C1CC2CC1C1C(C(=O)O)C21.

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

The InChIKey is KOWGIUPTXRTSNB-YJXXEXCUSA-N. The full InChI is InChI=1S/C30H37ClFNO4/c1-16(37-15-20(34)14-33-30(2,3)13-17-8-9-19(31)12-25(17)32)21-6-4-5-7-22(21)23-10-18-11-24(23)27-26(18)28(27)29(35)36/h4-9,12,16,18,20,23-24,26-28,33-34H,10-11,13-15H2,1-3H3,(H,35,36)/t16-,18?,20-,23?,24?,26?,27?,28?/m1/s1.

What are the key properties of 6-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid has a molecular weight of 530.08 g/mol, XLogP of 5.60, 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-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is sourced from PubChem (CID 54586368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).