2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid

C17H17NO6 — CID 91339390

IUPAC2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2cccc(C3CCOCC3)c2C1=O
InChIInChI=1S/C17H17NO6/c19-12(20)8-18-17(23)14-15(21)11-3-1-2-10(13(11)16(14)22)9-4-6-24-7-5-9/h1-3,9,14H,4-8H2,(H,18,23)(H,19,20)
InChIKeyATTCKSAXUVHZTG-UHFFFAOYSA-N
MW331.32 g/mol
LogP0.78
Rot. Bonds4

About 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid

2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid (PubChem CID 91339390) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
PubChem CID91339390
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2cccc(C3CCOCC3)c2C1=O
InChIInChI=1S/C17H17NO6/c19-12(20)8-18-17(23)14-15(21)11-3-1-2-10(13(11)16(14)22)9-4-6-24-7-5-9/h1-3,9,14H,4-8H2,(H,18,23)(H,19,20)
InChIKeyATTCKSAXUVHZTG-UHFFFAOYSA-N
XLogP0.78
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(oxan-4-yl)phenoxy]acetic acid
CID 22246374
2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
CID 90820254
2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 90834960
2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 163236797
2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid
CID 90697285
2-[(2-cyclopropylphenyl)methylamino]acetic acid
CID 79979274
2-(oxan-4-yl)benzoyl iodide
CID 118183273
2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 177153259
3-[2-(oxan-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435490
1-[2-(oxan-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117367993
N-[2-[benzyl(methyl)amino]-2-oxoethyl]oxane-4-carboxamide
CID 112992423
2-fluoro-6-(oxan-4-yl)phenol
CID 117104483

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid (CID 91339390) is 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)c2cccc(C3CCOCC3)c2C1=O.
What is the InChIKey of 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The InChIKey is ATTCKSAXUVHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c19-12(20)8-18-17(23)14-15(21)11-3-1-2-10(13(11)16(14)22)9-4-6-24-7-5-9/h1-3,9,14H,4-8H2,(H,18,23)(H,19,20).
What are the key properties of 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid has a molecular weight of 331.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxan-4-yl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 91339390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).