2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C17H28N2O5 — CID 20761273

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)NC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C17H28N2O5/c1-4-16(2,3)14(22)24-8-7-18-15(23)19-17(13(20)21)10-11-5-6-12(17)9-11/h11-12H,4-10H2,1-3H3,(H,20,21)(H2,18,19,23)
InChIKeyFEKRHZBGFPORAK-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.91
Rot. Bonds7

About 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20761273) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID20761273
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)NC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C17H28N2O5/c1-4-16(2,3)14(22)24-8-7-18-15(23)19-17(13(20)21)10-11-5-6-12(17)9-11/h11-12H,4-10H2,1-3H3,(H,20,21)(H2,18,19,23)
InChIKeyFEKRHZBGFPORAK-UHFFFAOYSA-N
XLogP1.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 20761273) is 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is CCC(C)(C)C(=O)OCCNC(=O)NC1(C(=O)O)CC2CCC1C2.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FEKRHZBGFPORAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-4-16(2,3)14(22)24-8-7-18-15(23)19-17(13(20)21)10-11-5-6-12(17)9-11/h11-12H,4-10H2,1-3H3,(H,20,21)(H2,18,19,23).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20761273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).