[(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate

C17H16N4O2 — CID 26667640

IUPAC[(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate
SMILESCc1ccc([C@@H](C)OC(=O)c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C17H16N4O2/c1-12-7-9-14(10-8-12)13(2)23-17(22)15-5-3-4-6-16(15)21-11-18-19-20-21/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyMOTVRMMTHFZGKX-CYBMUJFWSA-N
MW308.34 g/mol
LogP2.89
Rot. Bonds4

About [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate

[(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate (PubChem CID 26667640) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate
PubChem CID26667640
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name[(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate
SMILESCc1ccc([C@@H](C)OC(=O)c2ccccc2-n2cnnn2)cc1
InChIInChI=1S/C17H16N4O2/c1-12-7-9-14(10-8-12)13(2)23-17(22)15-5-3-4-6-16(15)21-11-18-19-20-21/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyMOTVRMMTHFZGKX-CYBMUJFWSA-N
XLogP2.89
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 753608
ethyl 2-(5-methyl-1H-tetrazol-1-yl)benzoate
CID 3761737
Phenacyl 2-(tetrazol-1-yl)benzoate
CID 9109824
Methyl 3-(1H-tetrazol-1-yl)benzoate
CID 830989
2-(4-Fluorophenyl)-2-oxoethyl 3-(1H-tetrazol-1-yl)benzoate
CID 16514762
[2-(4-Fluorophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 24983162
(1-Oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate
CID 18080804
Phenacyl 3-(tetrazol-1-yl)benzoate
CID 24818079
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080463
[2-(3,4-Difluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 30431324
[2-(4-Bromophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399655
[2-[4-(3-Acetamidopropyl)phenyl]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7488977

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate (CID 26667640) is [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate is Cc1ccc([C@@H](C)OC(=O)c2ccccc2-n2cnnn2)cc1.
What is the InChIKey of [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is MOTVRMMTHFZGKX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12-7-9-14(10-8-12)13(2)23-17(22)15-5-3-4-6-16(15)21-11-18-19-20-21/h3-11,13H,1-2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate?
[(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 308.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 26667640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).