2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid

C13H21NO5 — CID 79906481

IUPAC2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
SMILESCC(=O)NC(C(=O)O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H21NO5/c1-9(15)14-11(12(16)17)10-2-5-19-13(8-10)3-6-18-7-4-13/h10-11H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyPMMPFQXJBMFMBF-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.55
Rot. Bonds3

About 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid

2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid (PubChem CID 79906481) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid.

Molecular Properties

Compound Name2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
PubChem CID79906481
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
SMILESCC(=O)NC(C(=O)O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H21NO5/c1-9(15)14-11(12(16)17)10-2-5-19-13(8-10)3-6-18-7-4-13/h10-11H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyPMMPFQXJBMFMBF-UHFFFAOYSA-N
XLogP0.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid?
The IUPAC name of 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid (CID 79906481) is 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid.
What is the SMILES notation for 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid?
The canonical SMILES for 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid is CC(=O)NC(C(=O)O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid?
The InChIKey is PMMPFQXJBMFMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(15)14-11(12(16)17)10-2-5-19-13(8-10)3-6-18-7-4-13/h10-11H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid?
2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid has a molecular weight of 271.31 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid is sourced from PubChem (CID 79906481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).