tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate

C22H24FN3O5 — CID 162374918

IUPACtert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)Oc1ncc(F)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H24FN3O5/c1-13(10-25-21(29)31-22(2,3)4)30-18-14(9-15(23)11-24-18)12-26-19(27)16-7-5-6-8-17(16)20(26)28/h5-9,11,13H,10,12H2,1-4H3,(H,25,29)/t13-/m0/s1
InChIKeyLIGNJSDZUJQJRI-ZDUSSCGKSA-N
MW429.45 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate

tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate (PubChem CID 162374918) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate
PubChem CID162374918
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Nametert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)Oc1ncc(F)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H24FN3O5/c1-13(10-25-21(29)31-22(2,3)4)30-18-14(9-15(23)11-24-18)12-26-19(27)16-7-5-6-8-17(16)20(26)28/h5-9,11,13H,10,12H2,1-4H3,(H,25,29)/t13-/m0/s1
InChIKeyLIGNJSDZUJQJRI-ZDUSSCGKSA-N
XLogP3.31
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[3-(aminomethyl)-5-fluoro-2-pyridinyl]oxy]propyl]carbamate
CID 175364559
2-[(5-fluoro-2-propoxy-3-pyridinyl)methyl]isoindole-1,3-dione
CID 175364856
ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 168841833
tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
CID 150385149
tert-butyl N-[2-(2-ethyl-4,6-difluorophenoxy)propyl]carbamate
CID 142279103
tert-butyl N-[2-(5-bromo-3-methylpyrazin-2-yl)oxypropyl]carbamate
CID 167351136
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
tert-butyl N-[2-(2-ethyl-4,6-difluorophenoxy)propyl]carbamate;fluoroethane
CID 142279124
tert-butyl N-[2-(4-fluoro-2-propan-2-ylphenoxy)propyl]carbamate
CID 145230413
tert-butyl N-[(2S)-2-(4-fluoro-2-formylphenoxy)propyl]carbamate
CID 134814530
tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111682008
tert-butyl N-[2-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 133080612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate (CID 162374918) is tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate is C[C@@H](CNC(=O)OC(C)(C)C)Oc1ncc(F)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate?
The InChIKey is LIGNJSDZUJQJRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-13(10-25-21(29)31-22(2,3)4)30-18-14(9-15(23)11-24-18)12-26-19(27)16-7-5-6-8-17(16)20(26)28/h5-9,11,13H,10,12H2,1-4H3,(H,25,29)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate?
tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate has a molecular weight of 429.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-5-fluoro-2-pyridinyl]oxy]propyl]carbamate is sourced from PubChem (CID 162374918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).