3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid

C18H27NO6 — CID 77078463

IUPAC3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C18H27NO6/c20-17(21)7-9-23-11-12-24-10-8-19-18(22)25-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13H2,(H,19,22)(H,20,21)
InChIKeyIAUAMLUNAMJRHF-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.66
Rot. Bonds11

About 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid

3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid (PubChem CID 77078463) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid
PubChem CID77078463
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C18H27NO6/c20-17(21)7-9-23-11-12-24-10-8-19-18(22)25-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13H2,(H,19,22)(H,20,21)
InChIKeyIAUAMLUNAMJRHF-UHFFFAOYSA-N
XLogP1.66
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic 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 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid (CID 77078463) is 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCNC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid?
The InChIKey is IAUAMLUNAMJRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c20-17(21)7-9-23-11-12-24-10-8-19-18(22)25-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13H2,(H,19,22)(H,20,21).
What are the key properties of 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid?
3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 1.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 77078463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).