ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate

C13H16N4O2 — CID 66938341

IUPACethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(C)ccc1-n1cnnn1
InChIInChI=1S/C13H16N4O2/c1-3-19-13(18)7-5-11-8-10(2)4-6-12(11)17-9-14-15-16-17/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyZWOBIYXDQPRXTP-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.47
Rot. Bonds5

About ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate

ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate (PubChem CID 66938341) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate
PubChem CID66938341
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate
SMILESCCOC(=O)CCc1cc(C)ccc1-n1cnnn1
InChIInChI=1S/C13H16N4O2/c1-3-19-13(18)7-5-11-8-10(2)4-6-12(11)17-9-14-15-16-17/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyZWOBIYXDQPRXTP-UHFFFAOYSA-N
XLogP1.47
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-methyl-2-(tetrazol-1-yl)phenyl]methanamine
CID 66938873
(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
CID 157144853
ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate
CID 174614036
(2,5-dioxopyrrolidin-1-yl) 3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoate
CID 163619946
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
CID 160702453
ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate
CID 50776937
acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid
CID 59559805
ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate
CID 158022977
3-methyl-4-(tetrazol-1-yl)benzoic acid
CID 16775489

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate?
The IUPAC name of ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate (CID 66938341) is ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate is CCOC(=O)CCc1cc(C)ccc1-n1cnnn1.
What is the InChIKey of ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate?
The InChIKey is ZWOBIYXDQPRXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-19-13(18)7-5-11-8-10(2)4-6-12(11)17-9-14-15-16-17/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate?
ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate has a molecular weight of 260.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 66938341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).