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

C28H32F3NO3 — CID 146225113

IUPACmethyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(c2ccccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C28H32F3NO3/c1-18(26(33)34-2)25(20-8-9-20)21-10-7-19-11-12-27(35-24(19)17-21)13-15-32(16-14-27)23-6-4-3-5-22(23)28(29,30)31/h3-7,10,17-18,20,25H,8-9,11-16H2,1-2H3/t18-,25+/m1/s1
InChIKeyFWHYFSIGTVKJHJ-CJAUYULYSA-N
MW487.56 g/mol
LogP6.37
Rot. Bonds5

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

methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate (PubChem CID 146225113) has the molecular formula C28H32F3NO3 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
PubChem CID146225113
Molecular FormulaC28H32F3NO3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Namemethyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(c2ccccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C28H32F3NO3/c1-18(26(33)34-2)25(20-8-9-20)21-10-7-19-11-12-27(35-24(19)17-21)13-15-32(16-14-27)23-6-4-3-5-22(23)28(29,30)31/h3-7,10,17-18,20,25H,8-9,11-16H2,1-2H3/t18-,25+/m1/s1
InChIKeyFWHYFSIGTVKJHJ-CJAUYULYSA-N
XLogP6.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate?
The IUPAC name of methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate (CID 146225113) is methyl (2R,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 methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate?
The canonical SMILES for methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate is COC(=O)[C@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(c2ccccc2C(F)(F)F)CC1)C1CC1.
What is the InChIKey of methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate?
The InChIKey is FWHYFSIGTVKJHJ-CJAUYULYSA-N. The full InChI is InChI=1S/C28H32F3NO3/c1-18(26(33)34-2)25(20-8-9-20)21-10-7-19-11-12-27(35-24(19)17-21)13-15-32(16-14-27)23-6-4-3-5-22(23)28(29,30)31/h3-7,10,17-18,20,25H,8-9,11-16H2,1-2H3/t18-,25+/m1/s1.
What are the key properties of methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate?
methyl (2R,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 487.56 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,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 146225113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).