4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid

C13H24N2O2 — CID 141177826

IUPAC4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid
SMILESNC1CC2(CCCCNC(=O)O)CCC1CC2
InChIInChI=1S/C13H24N2O2/c14-11-9-13(6-3-10(11)4-7-13)5-1-2-8-15-12(16)17/h10-11,15H,1-9,14H2,(H,16,17)
InChIKeyHNHORMVGQFSFHS-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.33
Rot. Bonds5

About 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid

4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid (PubChem CID 141177826) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid.

Molecular Properties

Compound Name4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid
PubChem CID141177826
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid
SMILESNC1CC2(CCCCNC(=O)O)CCC1CC2
InChIInChI=1S/C13H24N2O2/c14-11-9-13(6-3-10(11)4-7-13)5-1-2-8-15-12(16)17/h10-11,15H,1-9,14H2,(H,16,17)
InChIKeyHNHORMVGQFSFHS-UHFFFAOYSA-N
XLogP2.33
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid?
The IUPAC name of 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid (CID 141177826) is 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid.
What is the SMILES notation for 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid?
The canonical SMILES for 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid is NC1CC2(CCCCNC(=O)O)CCC1CC2.
What is the InChIKey of 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid?
The InChIKey is HNHORMVGQFSFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c14-11-9-13(6-3-10(11)4-7-13)5-1-2-8-15-12(16)17/h10-11,15H,1-9,14H2,(H,16,17).
What are the key properties of 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid?
4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid has a molecular weight of 240.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1-bicyclo[2.2.2]octanyl)butylcarbamic acid is sourced from PubChem (CID 141177826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).