methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C13H20F3NO3 — CID 86789177

IUPACmethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-20-12(19)10-6-8-4-2-3-5-9(8)17(10)7-11(18)13(14,15)16/h8-11,18H,2-7H2,1H3
InChIKeyKEYQXOIETYMYKI-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.72
Rot. Bonds3

About methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 86789177) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID86789177
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Namemethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-20-12(19)10-6-8-4-2-3-5-9(8)17(10)7-11(18)13(14,15)16/h8-11,18H,2-7H2,1H3
InChIKeyKEYQXOIETYMYKI-UHFFFAOYSA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

(2S,3aS,7aS)-1-methyl-octahydro-1H-indole-2-carboxylic acid
CID 9815859
methyl (2S,3aR,6S,7aR)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949097
methyl (2S,3aS,6R,7aS)-1-(cyclohexylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949113
N-methyl octahydroindole-2-carboxylic acid
CID 11401162
methyl (2R,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949098
methyl (2S,3aR,6S,7aR)-1-(cyclopropylmethyl)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949099
methyl (2S,3aS,6R,7aS)-6-hydroxy-1-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11949112
1-Methyl-4-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;hydrochloride
CID 69552789
1-Methyl-4-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 69552790
1-(3,3,3-Trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16778249
(2S,3aS,7aS)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30054489
(2S,3aR,7aS)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 30054498

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 86789177) is methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1CC(O)C(F)(F)F.
What is the InChIKey of methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is KEYQXOIETYMYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-20-12(19)10-6-8-4-2-3-5-9(8)17(10)7-11(18)13(14,15)16/h8-11,18H,2-7H2,1H3.
What are the key properties of methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 86789177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).