methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate

C19H29N3O3 — CID 166373789

IUPACmethyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cn(CCOCC4CCCC4)nn3)(CC1)C2
InChIInChI=1S/C19H29N3O3/c1-24-17(23)19-8-6-18(14-19,7-9-19)16-12-22(21-20-16)10-11-25-13-15-4-2-3-5-15/h12,15H,2-11,13-14H2,1H3
InChIKeyNEGFXEBWEBAGKN-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.86
Rot. Bonds7

About methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate

methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 166373789) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID166373789
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Namemethyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cn(CCOCC4CCCC4)nn3)(CC1)C2
InChIInChI=1S/C19H29N3O3/c1-24-17(23)19-8-6-18(14-19,7-9-19)16-12-22(21-20-16)10-11-25-13-15-4-2-3-5-15/h12,15H,2-11,13-14H2,1H3
InChIKeyNEGFXEBWEBAGKN-UHFFFAOYSA-N
XLogP2.86
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate 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 methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate (CID 166373789) is methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(c3cn(CCOCC4CCCC4)nn3)(CC1)C2.
What is the InChIKey of methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NEGFXEBWEBAGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-24-17(23)19-8-6-18(14-19,7-9-19)16-12-22(21-20-16)10-11-25-13-15-4-2-3-5-15/h12,15H,2-11,13-14H2,1H3.
What are the key properties of methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate?
methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(cyclopentylmethoxy)ethyl]triazol-4-yl]bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 166373789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).