3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C13H20N2O3 — CID 81168294

IUPAC3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNC1(C(=O)NC2C3CCC(C3)C2C(=O)O)CCC1
InChIInChI=1S/C13H20N2O3/c14-13(4-1-5-13)12(18)15-10-8-3-2-7(6-8)9(10)11(16)17/h7-10H,1-6,14H2,(H,15,18)(H,16,17)
InChIKeyXOPSMIQIHWTGFU-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.48
Rot. Bonds3

About 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 81168294) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID81168294
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESNC1(C(=O)NC2C3CCC(C3)C2C(=O)O)CCC1
InChIInChI=1S/C13H20N2O3/c14-13(4-1-5-13)12(18)15-10-8-3-2-7(6-8)9(10)11(16)17/h7-10H,1-6,14H2,(H,15,18)(H,16,17)
InChIKeyXOPSMIQIHWTGFU-UHFFFAOYSA-N
XLogP0.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 81168294) is 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is NC1(C(=O)NC2C3CCC(C3)C2C(=O)O)CCC1.
What is the InChIKey of 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XOPSMIQIHWTGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-13(4-1-5-13)12(18)15-10-8-3-2-7(6-8)9(10)11(16)17/h7-10H,1-6,14H2,(H,15,18)(H,16,17).
What are the key properties of 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-aminocyclobutanecarbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 81168294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).