tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate

C16H16BrNO6 — CID 88856601

IUPACtert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc(Br)c2oc1=O
InChIInChI=1S/C16H16BrNO6/c1-16(2,3)24-10(19)7-18-14(21)11-12(20)8-5-4-6-9(17)13(8)23-15(11)22/h4-6,20H,7H2,1-3H3,(H,18,21)
InChIKeyDXKIDCSLLFPMCV-UHFFFAOYSA-N
MW398.21 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate

tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate (PubChem CID 88856601) has the molecular formula C16H16BrNO6 and a molecular weight of 398.21 g/mol. Its IUPAC name is tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate
PubChem CID88856601
Molecular FormulaC16H16BrNO6
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Nametert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc(Br)c2oc1=O
InChIInChI=1S/C16H16BrNO6/c1-16(2,3)24-10(19)7-18-14(21)11-12(20)8-5-4-6-9(17)13(8)23-15(11)22/h4-6,20H,7H2,1-3H3,(H,18,21)
InChIKeyDXKIDCSLLFPMCV-UHFFFAOYSA-N
XLogP2.33
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate
CID 88856621
tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid
CID 158128169
2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734827
tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate
CID 88856641
2-[[8-(2-chlorophenyl)-4-hydroxy-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734815
tert-butyl 2-[[6-bromo-3-(4-bromophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297367
N-[2-(dipropylamino)ethyl]-4-hydroxy-8-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 54718447
tert-butyl 2-(furan-2-carbonylamino)acetate
CID 78966369
tert-butyl 2-[(7-benzyl-6-bromo-4-oxo-1H-quinoline-3-carbonyl)amino]acetate
CID 118578563
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461
tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 118982307
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate (CID 88856601) is tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc(Br)c2oc1=O.
What is the InChIKey of tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate?
The InChIKey is DXKIDCSLLFPMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO6/c1-16(2,3)24-10(19)7-18-14(21)11-12(20)8-5-4-6-9(17)13(8)23-15(11)22/h4-6,20H,7H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate?
tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate has a molecular weight of 398.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate is sourced from PubChem (CID 88856601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).