ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate

C11H18N4O3 — CID 79318330

IUPACethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1C1CCCCCC1O
InChIInChI=1S/C11H18N4O3/c1-2-18-11(17)10-12-13-14-15(10)8-6-4-3-5-7-9(8)16/h8-9,16H,2-7H2,1H3
InChIKeySUMRUXBERPVFSB-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.72
Rot. Bonds3

About ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate

ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate (PubChem CID 79318330) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate
PubChem CID79318330
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nameethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1C1CCCCCC1O
InChIInChI=1S/C11H18N4O3/c1-2-18-11(17)10-12-13-14-15(10)8-6-4-3-5-7-9(8)16/h8-9,16H,2-7H2,1H3
InChIKeySUMRUXBERPVFSB-UHFFFAOYSA-N
XLogP0.72
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(4-methylcyclohexyl)tetrazole-5-carboxylate
CID 79318019
ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021
ethyl 1-(4-ethylcyclohexyl)tetrazole-5-carboxylate
CID 79318241
ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate
CID 103108880
ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
CID 103106351
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
ethyl 1-(2-hydroxycyclohexyl)pyrrolidine-2-carboxylate
CID 62028179
ethyl 1-(2-hydroxycyclopentyl)piperidine-2-carboxylate
CID 115279765
ethyl 1-(1,9-dioxaspiro[5.5]undecan-4-yl)tetrazole-5-carboxylate
CID 79907353
ethyl 1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]tetrazole-5-carboxylate
CID 79309317
ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate
CID 139205006

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate (CID 79318330) is ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1C1CCCCCC1O.
What is the InChIKey of ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate?
The InChIKey is SUMRUXBERPVFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-2-18-11(17)10-12-13-14-15(10)8-6-4-3-5-7-9(8)16/h8-9,16H,2-7H2,1H3.
What are the key properties of ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate?
ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxycycloheptyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79318330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).