methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C18H22F3NO3 — CID 11949103

IUPACmethyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO3/c1-25-17(24)16-8-12-4-7-14(23)9-15(12)22(16)10-11-2-5-13(6-3-11)18(19,20)21/h2-3,5-6,12,14-16,23H,4,7-10H2,1H3/t12-,14+,15-,16+/m1/s1
InChIKeyWIKYGSSBXDDJGE-BVUBDWEXSA-N
MW357.37 g/mol
LogP2.98
Rot. Bonds3

About methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949103) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949103
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Namemethyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H22F3NO3/c1-25-17(24)16-8-12-4-7-14(23)9-15(12)22(16)10-11-2-5-13(6-3-11)18(19,20)21/h2-3,5-6,12,14-16,23H,4,7-10H2,1H3/t12-,14+,15-,16+/m1/s1
InChIKeyWIKYGSSBXDDJGE-BVUBDWEXSA-N
XLogP2.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949103) is methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is WIKYGSSBXDDJGE-BVUBDWEXSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-25-17(24)16-8-12-4-7-14(23)9-15(12)22(16)10-11-2-5-13(6-3-11)18(19,20)21/h2-3,5-6,12,14-16,23H,4,7-10H2,1H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).