ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate

C13H16N4O3 — CID 62393971

IUPACethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate
SMILESCCOC(=O)CC(C)(O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C13H16N4O3/c1-3-20-12(18)8-13(2,19)10-5-4-6-11(7-10)17-9-14-15-16-17/h4-7,9,19H,3,8H2,1-2H3
InChIKeySJSQXSWKFCEJKI-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.82
Rot. Bonds5

About ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate

ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate (PubChem CID 62393971) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate
PubChem CID62393971
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate
SMILESCCOC(=O)CC(C)(O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C13H16N4O3/c1-3-20-12(18)8-13(2,19)10-5-4-6-11(7-10)17-9-14-15-16-17/h4-7,9,19H,3,8H2,1-2H3
InChIKeySJSQXSWKFCEJKI-UHFFFAOYSA-N
XLogP0.82
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxy-2-[3-(tetrazol-1-yl)phenyl]propanamide
CID 62225652
2-hydroxy-2-[3-(tetrazol-1-yl)phenyl]propanoic acid
CID 61237433
3-hydroxy-2-methyl-3-[3-(tetrazol-1-yl)phenyl]butanoic acid
CID 55071612
2-fluoro-3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoic acid
CID 79367442
2-(butan-2-ylamino)-2-[3-(tetrazol-1-yl)phenyl]propanoic acid
CID 61024143
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
N-(2-amino-2-methylpropyl)-3-(tetrazol-1-yl)benzamide;hydrochloride
CID 119627787
ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate
CID 61385361
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
CID 4822212
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 42405028
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
3-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 82513199

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate?
The IUPAC name of ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate (CID 62393971) is ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate?
The canonical SMILES for ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate is CCOC(=O)CC(C)(O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate?
The InChIKey is SJSQXSWKFCEJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-20-12(18)8-13(2,19)10-5-4-6-11(7-10)17-9-14-15-16-17/h4-7,9,19H,3,8H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate?
ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate has a molecular weight of 276.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[3-(tetrazol-1-yl)phenyl]butanoate is sourced from PubChem (CID 62393971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).