4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid

C16H25NO4 — CID 103551492

IUPAC4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid
SMILESCCCC(CCC(=O)O)CCN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C16H25NO4/c1-2-3-11(4-7-14(18)19)8-9-17-15(20)12-5-6-13(10-12)16(17)21/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyVPKLCMSZADTLMQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.44
Rot. Bonds8

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

4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid (PubChem CID 103551492) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid
PubChem CID103551492
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid
SMILESCCCC(CCC(=O)O)CCN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C16H25NO4/c1-2-3-11(4-7-14(18)19)8-9-17-15(20)12-5-6-13(10-12)16(17)21/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyVPKLCMSZADTLMQ-UHFFFAOYSA-N
XLogP2.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.44
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

4-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]heptanoic acid
CID 64835145
2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
CID 103551504
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551565
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid
CID 65270322
3-(4-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551378
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid
CID 106108314
3-(2-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549504
3-[3-(ethylamino)propyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549466
3-(3-aminopropyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549474
5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpentanoic acid
CID 82683818
4-[2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]heptanoic acid
CID 115965821

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid?
The IUPAC name of 4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid (CID 103551492) is 4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid?
The canonical SMILES for 4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid is CCCC(CCC(=O)O)CCN1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid?
The InChIKey is VPKLCMSZADTLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-2-3-11(4-7-14(18)19)8-9-17-15(20)12-5-6-13(10-12)16(17)21/h11-13H,2-10H2,1H3,(H,18,19).
What are the key properties of 4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid?
4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid is sourced from PubChem (CID 103551492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).