tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate

C17H24BrNO3 — CID 118996723

IUPACtert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC(C)(C)Oc2ccc(Br)cc21
InChIInChI=1S/C17H24BrNO3/c1-16(2,3)22-15(20)19-10-11-9-17(4,5)21-14-7-6-12(18)8-13(11)14/h6-8,11H,9-10H2,1-5H3,(H,19,20)
InChIKeyORCNOVLCYQFHLR-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate

tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate (PubChem CID 118996723) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate
PubChem CID118996723
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC(C)(C)Oc2ccc(Br)cc21
InChIInChI=1S/C17H24BrNO3/c1-16(2,3)22-15(20)19-10-11-9-17(4,5)21-14-7-6-12(18)8-13(11)14/h6-8,11H,9-10H2,1-5H3,(H,19,20)
InChIKeyORCNOVLCYQFHLR-UHFFFAOYSA-N
XLogP4.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
tert-butyl N-(7-bromo-2,2,6-trimethyl-3,4-dihydrochromen-4-yl)carbamate
CID 121346432
6-bromo-N-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81480897
tert-butyl N-(6-bromo-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130067133
tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
CID 144599522
tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate
CID 157284369
tert-butyl N-[(2R)-5-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 176982067
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl N-(6-bromospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)carbamate
CID 122463460
tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
CID 135274182
tert-butyl N-[4-(2-amino-5-bromophenyl)but-3-enyl]carbamate
CID 170491530
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 170945283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate (CID 118996723) is tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1CC(C)(C)Oc2ccc(Br)cc21.
What is the InChIKey of tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate?
The InChIKey is ORCNOVLCYQFHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-16(2,3)22-15(20)19-10-11-9-17(4,5)21-14-7-6-12(18)8-13(11)14/h6-8,11H,9-10H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate?
tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate has a molecular weight of 370.29 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate is sourced from PubChem (CID 118996723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).