tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate

C16H22FNO4 — CID 168876059

IUPACtert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1OCC(O)c2cccc(F)c21
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18-8-7-13-14-10(12(19)9-21-13)5-4-6-11(14)17/h4-6,12-13,19H,7-9H2,1-3H3,(H,18,20)
InChIKeySSIUIZFHQSRFLS-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate

tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate (PubChem CID 168876059) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate
PubChem CID168876059
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Nametert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC1OCC(O)c2cccc(F)c21
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18-8-7-13-14-10(12(19)9-21-13)5-4-6-11(14)17/h4-6,12-13,19H,7-9H2,1-3H3,(H,18,20)
InChIKeySSIUIZFHQSRFLS-UHFFFAOYSA-N
XLogP2.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate (CID 168876059) is tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCC1OCC(O)c2cccc(F)c21.
What is the InChIKey of tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate?
The InChIKey is SSIUIZFHQSRFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18-8-7-13-14-10(12(19)9-21-13)5-4-6-11(14)17/h4-6,12-13,19H,7-9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate?
tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate has a molecular weight of 311.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)ethyl]carbamate is sourced from PubChem (CID 168876059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).