2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid

C14H21NO5 — CID 107472887

IUPAC2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CN1C(=O)C2CCC(O2)C1=O)C(=O)O
InChIInChI=1S/C14H21NO5/c1-14(2,3)6-8(13(18)19)7-15-11(16)9-4-5-10(20-9)12(15)17/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyPPOXEIFCUOHQCN-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.04
Rot. Bonds4

About 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid

2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid (PubChem CID 107472887) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid
PubChem CID107472887
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CN1C(=O)C2CCC(O2)C1=O)C(=O)O
InChIInChI=1S/C14H21NO5/c1-14(2,3)6-8(13(18)19)7-15-11(16)9-4-5-10(20-9)12(15)17/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKeyPPOXEIFCUOHQCN-UHFFFAOYSA-N
XLogP1.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid
CID 107472871
2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid
CID 102689407
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid
CID 102689522
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-methylpropanenitrile
CID 102689681
4,4-dimethyl-2-[[5-(oxan-2-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 107475072
3-(3-amino-2,2-dimethylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689233
4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoic acid
CID 107474872
2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
CID 103551504
6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689235
4,4-dimethyl-2-[(1-methylidene-3-oxoisoindol-2-yl)methyl]pentanoic acid
CID 107472876
2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689276
5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid
CID 102689263

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid (CID 107472887) is 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CN1C(=O)C2CCC(O2)C1=O)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid?
The InChIKey is PPOXEIFCUOHQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-14(2,3)6-8(13(18)19)7-15-11(16)9-4-5-10(20-9)12(15)17/h8-10H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid?
2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid has a molecular weight of 283.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107472887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).