ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate

C15H22N4O2 — CID 79309590

IUPACethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22N4O2/c1-2-21-14(20)13-16-17-18-19(13)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,2-9H2,1H3
InChIKeyALTPRYZTIPFUEH-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.07
Rot. Bonds4

About ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate

ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate (PubChem CID 79309590) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate
PubChem CID79309590
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Nameethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22N4O2/c1-2-21-14(20)13-16-17-18-19(13)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,2-9H2,1H3
InChIKeyALTPRYZTIPFUEH-UHFFFAOYSA-N
XLogP2.07
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate (CID 79309590) is ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate?
The InChIKey is ALTPRYZTIPFUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-2-21-14(20)13-16-17-18-19(13)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,2-9H2,1H3.
What are the key properties of ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate?
ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-adamantylmethyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79309590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).