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

C16H22FNO3 — CID 140841214

IUPACtert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@H]1OC[C@@H](F)c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(19)18(4)9-14-12-8-6-5-7-11(12)13(17)10-20-14/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyJPBOXHGJALKVRK-ZIAGYGMSSA-N
MW295.35 g/mol
LogP3.64
Rot. Bonds2

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

tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate (PubChem CID 140841214) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
PubChem CID140841214
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@H]1OC[C@@H](F)c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(19)18(4)9-14-12-8-6-5-7-11(12)13(17)10-20-14/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyJPBOXHGJALKVRK-ZIAGYGMSSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 142753049
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 134215152
tert-butyl N-[(6-bromo-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-N-methylcarbamate
CID 137460512
tert-butyl N-[[2-(2-hydroxyphenyl)cyclopropyl]methyl]-N-methylcarbamate
CID 139469615
tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 137477392
tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 171496789
tert-butyl N-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137477358
tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate
CID 137460810
tert-butyl N-[[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate;tert-butyl N-[[(1S)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate;tert-butyl N-[(5-chloro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate;1-[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;1-[(1S)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine;methane;dihydrochloride
CID 167550598
tert-butyl N-[(8-cyano-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 134215159
tert-butyl N-[(8-fluoro-7-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 134224616
tert-butyl N-(5H-[1,5]benzodioxepino[4,3-c]pyridin-5-ylmethyl)-N-methylcarbamate
CID 165410406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate (CID 140841214) is tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate is CN(C[C@H]1OC[C@@H](F)c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The InChIKey is JPBOXHGJALKVRK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)21-15(19)18(4)9-14-12-8-6-5-7-11(12)13(17)10-20-14/h5-8,13-14H,9-10H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate has a molecular weight of 295.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 140841214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).