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

C13H19NO4 — CID 103551504

IUPAC2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
SMILESCCCC(CN1C(=O)C2CCC(C2)C1=O)C(=O)O
InChIInChI=1S/C13H19NO4/c1-2-3-10(13(17)18)7-14-11(15)8-4-5-9(6-8)12(14)16/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeySQKLDBSRNOXBPA-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.27
Rot. Bonds5

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

2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid (PubChem CID 103551504) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
PubChem CID103551504
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
SMILESCCCC(CN1C(=O)C2CCC(C2)C1=O)C(=O)O
InChIInChI=1S/C13H19NO4/c1-2-3-10(13(17)18)7-14-11(15)8-4-5-9(6-8)12(14)16/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeySQKLDBSRNOXBPA-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid
CID 106108314
2-[(2,6-dioxopiperidin-1-yl)methyl]pentanoic acid
CID 65222111
2-[(2,7-dioxoazepan-1-yl)methyl]pentanoic acid
CID 65221514
2-[(2,5-dioxopyrrol-1-yl)methyl]pentanoic acid
CID 65221515
4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid
CID 103551492
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551565
3-(2-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549504
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
3-(2,3-dihydroxypropyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552325
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
CID 103551568
2-(2,5-dihydropyrrol-1-ylmethyl)pentanoic acid
CID 65223862
2-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-4,4-dimethylpentanoic acid
CID 107472871

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid?
The IUPAC name of 2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid (CID 103551504) is 2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid is CCCC(CN1C(=O)C2CCC(C2)C1=O)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid?
The InChIKey is SQKLDBSRNOXBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-10(13(17)18)7-14-11(15)8-4-5-9(6-8)12(14)16/h8-10H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid?
2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid is sourced from PubChem (CID 103551504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).