tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

C20H27FN2O5 — CID 138594421

IUPACtert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2c(F)ccc(OCCO)c21
InChIInChI=1S/C20H27FN2O5/c1-19(2,3)28-18(26)23-9-7-20(8-10-23)15-13(21)5-6-14(27-12-11-24)16(15)22(4)17(20)25/h5-6,24H,7-12H2,1-4H3
InChIKeyJBJOZTHYGAMZMH-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 138594421) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID138594421
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2c(F)ccc(OCCO)c21
InChIInChI=1S/C20H27FN2O5/c1-19(2,3)28-18(26)23-9-7-20(8-10-23)15-13(21)5-6-14(27-12-11-24)16(15)22(4)17(20)25/h5-6,24H,7-12H2,1-4H3
InChIKeyJBJOZTHYGAMZMH-UHFFFAOYSA-N
XLogP2.44
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
tert-butyl 4-fluoro-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594527
tert-butyl 6-(4-acetylpiperazin-1-yl)-4-fluoro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594644
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 45074121
tert-butyl 4-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperazine-1-carboxylate
CID 146327995
tert-butyl 7-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methyl-8-oxospiro[6H-pyrrolo[2,3-c][2,7]naphthyridine-9,4'-piperidine]-1'-carboxylate
CID 123327795
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118904431
tert-butyl 2-(2-aminoethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 167602738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (CID 138594421) is tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is CN1C(=O)C2(CCN(C(=O)OC(C)(C)C)CC2)c2c(F)ccc(OCCO)c21.
What is the InChIKey of tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is JBJOZTHYGAMZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-19(2,3)28-18(26)23-9-7-20(8-10-23)15-13(21)5-6-14(27-12-11-24)16(15)22(4)17(20)25/h5-6,24H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-7-(2-hydroxyethoxy)-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 138594421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).