ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate

C9H16N4O3 — CID 79355947

IUPACethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(C)(C)O
InChIInChI=1S/C9H16N4O3/c1-4-16-8(14)7-10-11-12-13(7)6-5-9(2,3)15/h15H,4-6H2,1-3H3
InChIKeyWLCBDJRFJKCHFN-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.01
Rot. Bonds5

About ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate

ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate (PubChem CID 79355947) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
PubChem CID79355947
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Nameethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(C)(C)O
InChIInChI=1S/C9H16N4O3/c1-4-16-8(14)7-10-11-12-13(7)6-5-9(2,3)15/h15H,4-6H2,1-3H3
InChIKeyWLCBDJRFJKCHFN-UHFFFAOYSA-N
XLogP0.01
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(2-hydroxy-2-methylbutyl)tetrazole-5-carboxylate
CID 114497664
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
CID 79317376
ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
CID 79318403
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
CID 79317372
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate
CID 79317853
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate (CID 79355947) is ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCC(C)(C)O.
What is the InChIKey of ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate?
The InChIKey is WLCBDJRFJKCHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-4-16-8(14)7-10-11-12-13(7)6-5-9(2,3)15/h15H,4-6H2,1-3H3.
What are the key properties of ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate?
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79355947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).