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'}

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Related Compounds

N-[[1-[2-(cyclohexylmethoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62485269
1-[2-(cyclopentylmethoxy)ethyl]-4-(oxolan-2-yl)triazole
CID 166257900
4-(2-methylpropyl)-1-[2-[[4-[2-[4-(2-methylpropyl)triazol-1-yl]ethoxymethyl]cyclohexyl]methoxy]ethyl]triazole
CID 118041103
1-[2-(oxolan-3-ylmethoxy)ethyl]triazole-4-carbohydrazide
CID 63568612
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 130468342
N-[[1-[2-[(1-methylpiperidin-2-yl)methoxy]ethyl]triazol-4-yl]methyl]ethanamine
CID 65468849
1-[2-(2-cyclopropylethoxy)ethyl]triazole-4-carbohydrazide
CID 114158101
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
1-[2-(cycloheptylmethoxy)ethyl]pyrazol-3-amine
CID 114248067
N-[(2S)-3-cyclohexyl-1-[[(1S)-1-cyclohexyl-2-[2-[2-[2-[2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 162644186
N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexanecarboxamide
CID 156509217
ethane;2-methyl-N-[1-(1-propyltriazol-4-yl)cyclopropyl]propanamide
CID 154687902

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).