2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid

C16H15NO6 — CID 900800

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid
SMILESCc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NCC(=O)O
InChIInChI=1S/C16H15NO6/c1-9-11(16(20)17-8-15(18)19)7-13(23-9)10-2-3-12-14(6-10)22-5-4-21-12/h2-3,6-7H,4-5,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyBWZFEPJQGBSXSD-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.84
Rot. Bonds4

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid

2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid (PubChem CID 900800) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid
PubChem CID900800
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid
SMILESCc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NCC(=O)O
InChIInChI=1S/C16H15NO6/c1-9-11(16(20)17-8-15(18)19)7-13(23-9)10-2-3-12-14(6-10)22-5-4-21-12/h2-3,6-7H,4-5,8H2,1H3,(H,17,20)(H,18,19)
InChIKeyBWZFEPJQGBSXSD-UHFFFAOYSA-N
XLogP1.84
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid (CID 900800) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid is Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid?
The InChIKey is BWZFEPJQGBSXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-9-11(16(20)17-8-15(18)19)7-13(23-9)10-2-3-12-14(6-10)22-5-4-21-12/h2-3,6-7H,4-5,8H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid?
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid has a molecular weight of 317.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 900800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).