ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate

C13H14N4O4 — CID 129117230

IUPACethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC(=O)OCc1ccccc1
InChIInChI=1S/C13H14N4O4/c1-2-20-13(19)12-14-15-16-17(12)8-11(18)21-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyMGUKYLCOVWZRSC-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.59
Rot. Bonds6

About ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate

ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate (PubChem CID 129117230) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate
PubChem CID129117230
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Nameethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC(=O)OCc1ccccc1
InChIInChI=1S/C13H14N4O4/c1-2-20-13(19)12-14-15-16-17(12)8-11(18)21-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyMGUKYLCOVWZRSC-UHFFFAOYSA-N
XLogP0.59
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate (CID 129117230) is ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate?
The InChIKey is MGUKYLCOVWZRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-2-20-13(19)12-14-15-16-17(12)8-11(18)21-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate?
ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-oxo-2-phenylmethoxyethyl)tetrazole-5-carboxylate is sourced from PubChem (CID 129117230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).