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

C9H16N4O2 — CID 79318083

IUPACethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(C)C
InChIInChI=1S/C9H16N4O2/c1-4-15-9(14)8-10-11-12-13(8)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyUYWUDRYGANJKDV-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.90
Rot. Bonds5

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

ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate (PubChem CID 79318083) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
PubChem CID79318083
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Nameethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(C)C
InChIInChI=1S/C9H16N4O2/c1-4-15-9(14)8-10-11-12-13(8)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyUYWUDRYGANJKDV-UHFFFAOYSA-N
XLogP0.90
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
CID 79317376
ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
CID 79318403
ethyl 5-methyl-1-(3-methylbutyl)triazole-4-carboxylate
CID 103104931
ethyl 1-[2-oxo-2-(pentan-2-ylamino)ethyl]tetrazole-5-carboxylate
CID 79317843
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-(2-hydroxy-2-methylbutyl)tetrazole-5-carboxylate
CID 114497664
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
CID 79317372

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate (CID 79318083) is ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCC(C)C.
What is the InChIKey of ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate?
The InChIKey is UYWUDRYGANJKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-4-15-9(14)8-10-11-12-13(8)6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate?
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79318083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).