tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate

C16H22FNO4 — CID 142753049

IUPACtert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
SMILESCN(CC1OCC(O)c2cccc(F)c21)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18(4)8-13-14-10(12(19)9-21-13)6-5-7-11(14)17/h5-7,12-13,19H,8-9H2,1-4H3
InChIKeyGFBGNFNWLWLQRQ-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.80
Rot. Bonds2

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

tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate (PubChem CID 142753049) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
PubChem CID142753049
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Nametert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
SMILESCN(CC1OCC(O)c2cccc(F)c21)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18(4)8-13-14-10(12(19)9-21-13)6-5-7-11(14)17/h5-7,12-13,19H,8-9H2,1-4H3
InChIKeyGFBGNFNWLWLQRQ-UHFFFAOYSA-N
XLogP2.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate (CID 142753049) is tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate is CN(CC1OCC(O)c2cccc(F)c21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate?
The InChIKey is GFBGNFNWLWLQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-16(2,3)22-15(20)18(4)8-13-14-10(12(19)9-21-13)6-5-7-11(14)17/h5-7,12-13,19H,8-9H2,1-4H3.
What are the key properties of tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate has a molecular weight of 311.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 142753049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).