tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

C14H18FNO3 — CID 175968628

IUPACtert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(F)c2C[C@@H]1CO
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-9(8-17)7-10-11(15)5-4-6-12(10)16/h4-6,9,17H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyQJICSQQYEYDERA-SECBINFHSA-N
MW267.30 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 175968628) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
PubChem CID175968628
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nametert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(F)c2C[C@@H]1CO
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-9(8-17)7-10-11(15)5-4-6-12(10)16/h4-6,9,17H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyQJICSQQYEYDERA-SECBINFHSA-N
XLogP2.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate (CID 175968628) is tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2cccc(F)c2C[C@@H]1CO.
What is the InChIKey of tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is QJICSQQYEYDERA-SECBINFHSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-9(8-17)7-10-11(15)5-4-6-12(10)16/h4-6,9,17H,7-8H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-fluoro-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 175968628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).