tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

C15H18F3NO3 — CID 175968709

IUPACtert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(C(F)(F)F)cc2C[C@H]1CO
InChIInChI=1S/C15H18F3NO3/c1-14(2,3)22-13(21)19-11(8-20)7-9-6-10(15(16,17)18)4-5-12(9)19/h4-6,11,20H,7-8H2,1-3H3/t11-/m0/s1
InChIKeyWNKFTPKHDGBEQY-NSHDSACASA-N
MW317.31 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 175968709) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID175968709
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(C(F)(F)F)cc2C[C@H]1CO
InChIInChI=1S/C15H18F3NO3/c1-14(2,3)22-13(21)19-11(8-20)7-9-6-10(15(16,17)18)4-5-12(9)19/h4-6,11,20H,7-8H2,1-3H3/t11-/m0/s1
InChIKeyWNKFTPKHDGBEQY-NSHDSACASA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-5-bromo-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
CID 102395681
tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 154450579
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl 2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122199003
3-[1-ethyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propanoic acid
CID 117200717
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
CID 135072984
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 159934935
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (CID 175968709) is tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccc(C(F)(F)F)cc2C[C@H]1CO.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is WNKFTPKHDGBEQY-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-14(2,3)22-13(21)19-11(8-20)7-9-6-10(15(16,17)18)4-5-12(9)19/h4-6,11,20H,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 317.31 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 175968709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).