5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid

C14H17NO6 — CID 156860553

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C14H17NO6/c1-14(2,3)21-13(18)15-9-5-4-8(12(16)17)10-11(9)20-7-6-19-10/h4-5H,6-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyITEZZCYXLVPXNJ-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.50
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid (PubChem CID 156860553) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
PubChem CID156860553
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C14H17NO6/c1-14(2,3)21-13(18)15-9-5-4-8(12(16)17)10-11(9)20-7-6-19-10/h4-5H,6-7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyITEZZCYXLVPXNJ-UHFFFAOYSA-N
XLogP2.50
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate
CID 166541090
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
tert-butyl N-[5-[(2-chloroacetyl)amino]-3,4-dihydro-2H-chromen-8-yl]carbamate
CID 145492912
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
CID 178072489
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-([1,3]dioxolo[4,5-b]pyridin-7-yl)carbamate
CID 68546563
tert-butyl N-(7-formyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 84811557
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
7b-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid
CID 90071843
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid (CID 156860553) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)c2c1OCCO2.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
The InChIKey is ITEZZCYXLVPXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-14(2,3)21-13(18)15-9-5-4-8(12(16)17)10-11(9)20-7-6-19-10/h4-5H,6-7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid is sourced from PubChem (CID 156860553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).