ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate

C10H18N4O2 — CID 79317604

IUPACethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(C)(C)C
InChIInChI=1S/C10H18N4O2/c1-5-16-9(15)8-11-12-13-14(8)7-6-10(2,3)4/h5-7H2,1-4H3
InChIKeyJIXRZGGBVPDKKH-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.29
Rot. Bonds4

About ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate

ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate (PubChem CID 79317604) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
PubChem CID79317604
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Nameethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCC(C)(C)C
InChIInChI=1S/C10H18N4O2/c1-5-16-9(15)8-11-12-13-14(8)7-6-10(2,3)4/h5-7H2,1-4H3
InChIKeyJIXRZGGBVPDKKH-UHFFFAOYSA-N
XLogP1.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-(2-hydroxy-2-methylbutyl)tetrazole-5-carboxylate
CID 114497664
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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244
ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
CID 105411051

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate (CID 79317604) is ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCC(C)(C)C.
What is the InChIKey of ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate?
The InChIKey is JIXRZGGBVPDKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-5-16-9(15)8-11-12-13-14(8)7-6-10(2,3)4/h5-7H2,1-4H3.
What are the key properties of ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate?
ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79317604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).