2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid

C16H19NO7 — CID 25261216

IUPAC2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)OC2(OC1=O)C1CC3CC(C1)CC2C3
InChIInChI=1S/C16H19NO7/c18-11(19)6-17-13(20)12-14(21)23-16(24-15(12)22)9-2-7-1-8(4-9)5-10(16)3-7/h7-10,21H,1-6H2,(H,17,20)(H,18,19)
InChIKeyUYGMAMRACJQELE-UHFFFAOYSA-N
MW337.33 g/mol
LogP0.68
Rot. Bonds3

About 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid

2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid (PubChem CID 25261216) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid
PubChem CID25261216
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)OC2(OC1=O)C1CC3CC(C1)CC2C3
InChIInChI=1S/C16H19NO7/c18-11(19)6-17-13(20)12-14(21)23-16(24-15(12)22)9-2-7-1-8(4-9)5-10(16)3-7/h7-10,21H,1-6H2,(H,17,20)(H,18,19)
InChIKeyUYGMAMRACJQELE-UHFFFAOYSA-N
XLogP0.68
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid (CID 25261216) is 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid is O=C(O)CNC(=O)C1=C(O)OC2(OC1=O)C1CC3CC(C1)CC2C3.
What is the InChIKey of 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid?
The InChIKey is UYGMAMRACJQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO7/c18-11(19)6-17-13(20)12-14(21)23-16(24-15(12)22)9-2-7-1-8(4-9)5-10(16)3-7/h7-10,21H,1-6H2,(H,17,20)(H,18,19).
What are the key properties of 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid?
2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid has a molecular weight of 337.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-6-oxospiro[1,3-dioxine-2,2'-adamantane]-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 25261216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).