3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C11H19N3O3 — CID 83020284

IUPAC3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(C)NC(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C11H19N3O3/c1-14(2)13-11(17)12-9-7-4-3-6(5-7)8(9)10(15)16/h6-9H,3-5H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyLBYUZCFCFPCFLM-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.26
Rot. Bonds3

About 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 83020284) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID83020284
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(C)NC(=O)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C11H19N3O3/c1-14(2)13-11(17)12-9-7-4-3-6(5-7)8(9)10(15)16/h6-9H,3-5H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyLBYUZCFCFPCFLM-UHFFFAOYSA-N
XLogP0.26
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 83020284) is 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is CN(C)NC(=O)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LBYUZCFCFPCFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-14(2)13-11(17)12-9-7-4-3-6(5-7)8(9)10(15)16/h6-9H,3-5H2,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminocarbamoylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 83020284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).