tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate

C15H19BrO4 — CID 138524200

IUPACtert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)C(O)C1CCc2cc(Br)ccc2O1
InChIInChI=1S/C15H19BrO4/c1-15(2,3)20-14(18)13(17)12-6-4-9-8-10(16)5-7-11(9)19-12/h5,7-8,12-13,17H,4,6H2,1-3H3
InChIKeyDYGDCWPYZJZOIF-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate

tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate (PubChem CID 138524200) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate
PubChem CID138524200
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Nametert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)C(O)C1CCc2cc(Br)ccc2O1
InChIInChI=1S/C15H19BrO4/c1-15(2,3)20-14(18)13(17)12-6-4-9-8-10(16)5-7-11(9)19-12/h5,7-8,12-13,17H,4,6H2,1-3H3
InChIKeyDYGDCWPYZJZOIF-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 127263503
methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 138319732
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200868
propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate
CID 137347530
6-bromo-N-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 102567999
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
CID 149039355
5-bromo-2,3-dihydro-1-benzofuran-2-carboxamide
CID 130734966
tert-butyl N-[2-(aminomethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 170916446
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10854265
(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 162119968
tert-butyl N-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylcarbamate
CID 68911943

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate?
The IUPAC name of tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate (CID 138524200) is tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate.
What is the SMILES notation for tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate?
The canonical SMILES for tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate is CC(C)(C)OC(=O)C(O)C1CCc2cc(Br)ccc2O1.
What is the InChIKey of tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate?
The InChIKey is DYGDCWPYZJZOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-15(2,3)20-14(18)13(17)12-6-4-9-8-10(16)5-7-11(9)19-12/h5,7-8,12-13,17H,4,6H2,1-3H3.
What are the key properties of tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate?
tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate has a molecular weight of 343.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 138524200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).