2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid

C17H20N2O6 — CID 126780878

IUPAC2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESCC1Oc2c(cccc2C(=O)N(CC(=O)O)C2CCOCC2)NC1=O
InChIInChI=1S/C17H20N2O6/c1-10-16(22)18-13-4-2-3-12(15(13)25-10)17(23)19(9-14(20)21)11-5-7-24-8-6-11/h2-4,10-11H,5-9H2,1H3,(H,18,22)(H,20,21)
InChIKeyCBBUCWFYUCSLPH-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.11
Rot. Bonds4

About 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid

2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid (PubChem CID 126780878) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid
PubChem CID126780878
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid
SMILESCC1Oc2c(cccc2C(=O)N(CC(=O)O)C2CCOCC2)NC1=O
InChIInChI=1S/C17H20N2O6/c1-10-16(22)18-13-4-2-3-12(15(13)25-10)17(23)19(9-14(20)21)11-5-7-24-8-6-11/h2-4,10-11H,5-9H2,1H3,(H,18,22)(H,20,21)
InChIKeyCBBUCWFYUCSLPH-UHFFFAOYSA-N
XLogP1.11
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid (CID 126780878) is 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid is CC1Oc2c(cccc2C(=O)N(CC(=O)O)C2CCOCC2)NC1=O.
What is the InChIKey of 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid?
The InChIKey is CBBUCWFYUCSLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10-16(22)18-13-4-2-3-12(15(13)25-10)17(23)19(9-14(20)21)11-5-7-24-8-6-11/h2-4,10-11H,5-9H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid?
2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid has a molecular weight of 348.36 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 126780878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).