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

C27H29F3NNaO3 — CID 153277206

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

sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate (PubChem CID 153277206) has the molecular formula C27H29F3NNaO3 and a molecular weight of 495.52 g/mol. Its IUPAC name is sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate.

Molecular Properties

• Compound Name: sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
• PubChem CID: 153277206
• Molecular Formula: C27H29F3NNaO3
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.20
• IUPAC Name: sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
• SMILES: C[C@H](C(=O)[O-])[C@H](c1ccc2c(c1)OC1(CC2)CCN(c2ccccc2C(F)(F)F)CC1)C1CC1.[Na+]
• InChI: InChI=1S/C27H30F3NO3.Na/c1-17(25(32)33)24(19-7-8-19)20-9-6-18-10-11-26(34-23(18)16-20)12-14-31(15-13-26)22-5-3-2-4-21(22)27(28,29)30;/h2-6,9,16-17,19,24H,7-8,10-15H2,1H3,(H,32,33);/q;+1/p-1/t17-,24-;/m0./s1
• InChIKey: KELUTKNAUBSXIY-PCGCYPFDSA-M
• XLogP: 1.95
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate (CID 153277206) is sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate.

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

The canonical SMILES for sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate is C[C@H](C(=O)[O-])[C@H](c1ccc2c(c1)OC1(CC2)CCN(c2ccccc2C(F)(F)F)CC1)C1CC1.[Na+].

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

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

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

sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate has a molecular weight of 495.52 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate is sourced from PubChem (CID 153277206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).