3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid

C14H23NO3 — CID 114898383

IUPAC3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C14H23NO3/c1-11(13(17)18)12(16)15-9-7-14(8-10-15)5-3-2-4-6-14/h11H,2-10H2,1H3,(H,17,18)
InChIKeyBMLZZYDSJZXEBL-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.28
Rot. Bonds2

About 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid

3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 114898383) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid
PubChem CID114898383
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C14H23NO3/c1-11(13(17)18)12(16)15-9-7-14(8-10-15)5-3-2-4-6-14/h11H,2-10H2,1H3,(H,17,18)
InChIKeyBMLZZYDSJZXEBL-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898816
1-(7-azaspiro[3.5]nonan-7-yl)-2-methylpropan-1-one
CID 130721457
2-amino-1-(8-azaspiro[4.5]decan-8-yl)-3-methylbutan-1-one
CID 63163646
(2R)-2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-3,3-dimethylbutan-1-one
CID 103929863
2-amino-1-(3-azaspiro[5.5]undecan-3-yl)-3-methylpentan-1-one
CID 62931087
N,N-dimethyl-3-azaspiro[5.5]undecane-3-carboxamide
CID 115605545
1-(2-azaspiro[4.5]decan-2-yl)-2-chloropropan-1-one
CID 130164939
2-(3-azaspiro[5.5]undecane-3-carbonyl)butanenitrile
CID 62930586
2-methyl-3-(4-methyl-4-phenylpiperidin-1-yl)-3-oxopropanoic acid
CID 122065781
(2R)-2-amino-1-(2-azaspiro[4.4]nonan-2-yl)propan-1-one
CID 130163238
2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
CID 114898320
1-(2-azaspiro[4.4]nonan-2-yl)-2-bromopropan-1-one
CID 130516375

Frequently Asked Questions

What is the IUPAC name of 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid (CID 114898383) is 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is BMLZZYDSJZXEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-11(13(17)18)12(16)15-9-7-14(8-10-15)5-3-2-4-6-14/h11H,2-10H2,1H3,(H,17,18).
What are the key properties of 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid?
3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azaspiro[5.5]undecan-3-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).