tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate

C21H22FNO4 — CID 46867340

IUPACtert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](CO)(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C21H22FNO4/c1-20(2,3)27-19(26)23-17-7-5-4-6-16(17)21(13-24,18(23)25)12-14-8-10-15(22)11-9-14/h4-11,24H,12-13H2,1-3H3/t21-/m1/s1
InChIKeyQVLHADJXHPOHRV-OAQYLSRUSA-N
MW371.41 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate

tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate (PubChem CID 46867340) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
PubChem CID46867340
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Nametert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](CO)(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C21H22FNO4/c1-20(2,3)27-19(26)23-17-7-5-4-6-16(17)21(13-24,18(23)25)12-14-8-10-15(22)11-9-14/h4-11,24H,12-13H2,1-3H3/t21-/m1/s1
InChIKeyQVLHADJXHPOHRV-OAQYLSRUSA-N
XLogP3.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate
CID 50901834
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate
CID 177474380
tert-butyl 3-(4-fluorophenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxoindole-1-carboxylate
CID 101471850
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate
CID 71680995
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate (CID 46867340) is tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@](CO)(Cc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate?
The InChIKey is QVLHADJXHPOHRV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-20(2,3)27-19(26)23-17-7-5-4-6-16(17)21(13-24,18(23)25)12-14-8-10-15(22)11-9-14/h4-11,24H,12-13H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate?
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate is sourced from PubChem (CID 46867340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).