methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate

C29H33ClF3NO4 — CID 146225044

About methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate

methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 146225044) has the molecular formula C29H33ClF3NO4 and a molecular weight of 552.03 g/mol. Its IUPAC name is methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
• PubChem CID: 146225044
• Molecular Formula: C29H33ClF3NO4
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.21
• IUPAC Name: methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
• SMILES: COC(=O)[C@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(Cc2cc(Cl)ccc2OC(F)(F)F)CC1)C1CC1
• InChI: InChI=1S/C29H33ClF3NO4/c1-18(27(35)36-2)26(20-4-5-20)21-6-3-19-9-10-28(37-25(19)16-21)11-13-34(14-12-28)17-22-15-23(30)7-8-24(22)38-29(31,32)33/h3,6-8,15-16,18,20,26H,4-5,9-14,17H2,1-2H3/t18-,26+/m1/s1
• InChIKey: KHIMFIRZBYLWDW-DWXRJYCRSA-N
• XLogP: 6.90
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?

The IUPAC name of methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate (CID 146225044) is methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate.

What is the SMILES notation for methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?

The canonical SMILES for methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate is COC(=O)[C@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(Cc2cc(Cl)ccc2OC(F)(F)F)CC1)C1CC1.

What is the InChIKey of methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?

The InChIKey is KHIMFIRZBYLWDW-DWXRJYCRSA-N. The full InChI is InChI=1S/C29H33ClF3NO4/c1-18(27(35)36-2)26(20-4-5-20)21-6-3-19-9-10-28(37-25(19)16-21)11-13-34(14-12-28)17-22-15-23(30)7-8-24(22)38-29(31,32)33/h3,6-8,15-16,18,20,26H,4-5,9-14,17H2,1-2H3/t18-,26+/m1/s1.

What are the key properties of methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?

methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 552.03 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 146225044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).