tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate

C16H23NO3 — CID 175968649

IUPACtert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-5-19-11-13-10-12-8-6-7-9-14(12)17(13)15(18)20-16(2,3)4/h6-9,13H,5,10-11H2,1-4H3/t13-/m0/s1
InChIKeyIHHFEEFIUXPZBH-ZDUSSCGKSA-N
MW277.36 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 175968649) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID175968649
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO3/c1-5-19-11-13-10-12-8-6-7-9-14(12)17(13)15(18)20-16(2,3)4/h6-9,13H,5,10-11H2,1-4H3/t13-/m0/s1
InChIKeyIHHFEEFIUXPZBH-ZDUSSCGKSA-N
XLogP3.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2R)-2-(phenylmethoxymethyl)-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 118576806
tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 67874643
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 2-[[(1E,5Z)-4-methylhepta-1,5-dienyl]sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 166944270
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
tert-butyl 2-(fluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019688
tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate
CID 58433070
tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine
CID 91116555

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate (CID 175968649) is tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate is CCOC[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is IHHFEEFIUXPZBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-19-11-13-10-12-8-6-7-9-14(12)17(13)15(18)20-16(2,3)4/h6-9,13H,5,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 175968649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).