2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid

C16H17NO6 — CID 126484786

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cc(=O)c2cc(C(=O)O)ccc2o1
InChIInChI=1S/C16H17NO6/c1-16(2,3)23-15(21)17-8-10-7-12(18)11-6-9(14(19)20)4-5-13(11)22-10/h4-7H,8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVQAGMKTXKAFEMY-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.52
Rot. Bonds3

About 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid (PubChem CID 126484786) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
PubChem CID126484786
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cc(=O)c2cc(C(=O)O)ccc2o1
InChIInChI=1S/C16H17NO6/c1-16(2,3)23-15(21)17-8-10-7-12(18)11-6-9(14(19)20)4-5-13(11)22-10/h4-7H,8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVQAGMKTXKAFEMY-UHFFFAOYSA-N
XLogP2.52
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]chromen-4-one;tert-butyl N-[[6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidine-1-carbonyl]-4-oxochromen-2-yl]methyl]carbamate;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid;hydrochloride
CID 158332712
tert-butyl N-[(7-bromo-4-oxochromen-2-yl)methyl]carbamate
CID 135274182
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
tert-butyl N-[(5-chloro-3-methyl-1-benzofuran-2-yl)methyl]carbamate
CID 164866599
4-aminofuro[3,2-c]pyridine-2-carbonitrile;tert-butyl N-[(4-aminofuro[3,2-c]pyridin-2-yl)methyl]carbamate
CID 167653982
2-(methylaminomethyl)-1-benzofuran-6-carboxylic acid
CID 117179444
tert-butyl 4-(aminomethyl)-3-chlorobenzoate;3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 159792290
2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708
4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 150178200
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid
CID 118136677
tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate
CID 58280656

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid (CID 126484786) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid is CC(C)(C)OC(=O)NCc1cc(=O)c2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid?
The InChIKey is VQAGMKTXKAFEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-16(2,3)23-15(21)17-8-10-7-12(18)11-6-9(14(19)20)4-5-13(11)22-10/h4-7H,8H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxochromene-6-carboxylic acid is sourced from PubChem (CID 126484786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).