tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate

C15H20FNO6 — CID 170832387

IUPACtert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C15H20FNO6/c1-15(2,3)23-14(22)17-6-11(19)13(21)8-4-9(7-18)12(20)10(16)5-8/h4-5,7,11,13,19-21H,6H2,1-3H3,(H,17,22)
InChIKeyLOBDRXVWORVYEN-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.26
Rot. Bonds5

About tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832387) has the molecular formula C15H20FNO6 and a molecular weight of 329.32 g/mol. Its IUPAC name is tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832387
Molecular FormulaC15H20FNO6
Molecular Weight329.32 g/mol
Exact Mass329.13
IUPAC Nametert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C15H20FNO6/c1-15(2,3)23-14(22)17-6-11(19)13(21)8-4-9(7-18)12(20)10(16)5-8/h4-5,7,11,13,19-21H,6H2,1-3H3,(H,17,22)
InChIKeyLOBDRXVWORVYEN-UHFFFAOYSA-N
XLogP1.26
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate (CID 170832387) is tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(F)c(O)c(C=O)c1.
What is the InChIKey of tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is LOBDRXVWORVYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO6/c1-15(2,3)23-14(22)17-6-11(19)13(21)8-4-9(7-18)12(20)10(16)5-8/h4-5,7,11,13,19-21H,6H2,1-3H3,(H,17,22).
What are the key properties of tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 329.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-fluoro-5-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).