2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid

C13H21NO4 — CID 90488086

IUPAC2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid
SMILESCC(=O)N1CCC2(CC1)CC(CC(=O)O)CCO2
InChIInChI=1S/C13H21NO4/c1-10(15)14-5-3-13(4-6-14)9-11(2-7-18-13)8-12(16)17/h11H,2-9H2,1H3,(H,16,17)
InChIKeyQPONRFNOAQFZJA-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.27
Rot. Bonds2

About 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid

2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid (PubChem CID 90488086) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid
PubChem CID90488086
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid
SMILESCC(=O)N1CCC2(CC1)CC(CC(=O)O)CCO2
InChIInChI=1S/C13H21NO4/c1-10(15)14-5-3-13(4-6-14)9-11(2-7-18-13)8-12(16)17/h11H,2-9H2,1H3,(H,16,17)
InChIKeyQPONRFNOAQFZJA-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4S)-9-(propan-2-ylcarbamoyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetic acid
CID 99728106
2-(1,9-dioxaspiro[5.5]undecan-4-yl)acetic acid
CID 79899396
2-(2-acetyl-2-azaspiro[4.4]nonan-8-yl)acetic acid
CID 166000231
1-(1-oxaspiro[5.5]undecan-4-yl)propan-2-one
CID 79894719
1-[4-(4-acetylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-cyclopentylethanone
CID 91924298
3,3-dimethyl-1-(5-oxaspiro[3.5]nonan-8-yl)butan-2-one
CID 79894030
2-[1-(1-oxaspiro[5.5]undecan-4-yl)piperidin-4-yl]acetic acid
CID 79902227
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79894570
3-methyl-1-(5-oxaspiro[3.5]nonan-8-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122016332
2-[1-(1-oxaspiro[5.5]undecan-4-yl)azetidin-3-yl]acetic acid
CID 79894445
1-[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462429
2-(5-oxaspiro[3.5]nonan-8-yl)-1-phenylethanone
CID 79894255

Frequently Asked Questions

What is the IUPAC name of 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid?
The IUPAC name of 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid (CID 90488086) is 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid.
What is the SMILES notation for 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid?
The canonical SMILES for 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid is CC(=O)N1CCC2(CC1)CC(CC(=O)O)CCO2.
What is the InChIKey of 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid?
The InChIKey is QPONRFNOAQFZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-10(15)14-5-3-13(4-6-14)9-11(2-7-18-13)8-12(16)17/h11H,2-9H2,1H3,(H,16,17).
What are the key properties of 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid?
2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid has a molecular weight of 255.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-acetyl-1-oxa-9-azaspiro[5.5]undecan-4-yl)acetic acid is sourced from PubChem (CID 90488086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).