(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid

C27H30F3NO3 — CID 146225244

About (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid

(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (PubChem CID 146225244) has the molecular formula C27H30F3NO3 and a molecular weight of 473.54 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
• PubChem CID: 146225244
• Molecular Formula: C27H30F3NO3
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.22
• IUPAC Name: (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
• SMILES: C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)CCN(c2cccc(C(F)(F)F)c2)CC1)C1CC1
• InChI: InChI=1S/C27H30F3NO3/c1-17(25(32)33)24(19-6-7-19)20-8-5-18-9-10-26(34-23(18)15-20)11-13-31(14-12-26)22-4-2-3-21(16-22)27(28,29)30/h2-5,8,15-17,19,24H,6-7,9-14H2,1H3,(H,32,33)/t17-,24-/m0/s1
• InChIKey: OTBYJNBAZGSARW-XDHUDOTRSA-N
• XLogP: 6.28
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (CID 146225244) is (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)CCN(c2cccc(C(F)(F)F)c2)CC1)C1CC1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?

The InChIKey is OTBYJNBAZGSARW-XDHUDOTRSA-N. The full InChI is InChI=1S/C27H30F3NO3/c1-17(25(32)33)24(19-6-7-19)20-8-5-18-9-10-26(34-23(18)15-20)11-13-31(14-12-26)22-4-2-3-21(16-22)27(28,29)30/h2-5,8,15-17,19,24H,6-7,9-14H2,1H3,(H,32,33)/t17-,24-/m0/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?

(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid has a molecular weight of 473.54 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is sourced from PubChem (CID 146225244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).