tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate

C18H24BrNO4 — CID 137477392

IUPACtert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
SMILESCN(CC1OCCc2c(C(=O)CBr)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO4/c1-18(2,3)24-17(22)20(4)11-16-14-7-5-6-13(15(21)10-19)12(14)8-9-23-16/h5-7,16H,8-11H2,1-4H3
InChIKeyUEKWTIIJZNTUKJ-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate (PubChem CID 137477392) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
PubChem CID137477392
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Nametert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
SMILESCN(CC1OCCc2c(C(=O)CBr)cccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrNO4/c1-18(2,3)24-17(22)20(4)11-16-14-7-5-6-13(15(21)10-19)12(14)8-9-23-16/h5-7,16H,8-11H2,1-4H3
InChIKeyUEKWTIIJZNTUKJ-UHFFFAOYSA-N
XLogP3.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[(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-methyl-N-[(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 137477358
tert-butyl N-[[5-(4-cyanophenyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 171496789
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-[(8-cyano-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 134215159
tert-butyl N-[[(1S,4S)-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate
CID 140841214
tert-butyl N-[(8-fluoro-7-methyl-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 134224616
tert-butyl N-[(8-fluoro-4-hydroxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-methylcarbamate
CID 142753049
methyl-[(5-pyrazol-1-yl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamic acid
CID 137460694
tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate
CID 140841204

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate (CID 137477392) is tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate is CN(CC1OCCc2c(C(=O)CBr)cccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
The InChIKey is UEKWTIIJZNTUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-18(2,3)24-17(22)20(4)11-16-14-7-5-6-13(15(21)10-19)12(14)8-9-23-16/h5-7,16H,8-11H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate has a molecular weight of 398.30 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-bromoacetyl)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 137477392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).