methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate

C12H14N4O3 — CID 112511636

IUPACmethyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)c1nn[nH]n1
InChIInChI=1S/C12H14N4O3/c1-18-9-5-3-8(4-6-9)10(7-11(17)19-2)12-13-15-16-14-12/h3-6,10H,7H2,1-2H3,(H,13,14,15,16)
InChIKeyDJUKULUEJXVWMR-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.90
Rot. Bonds5

About methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate

methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate (PubChem CID 112511636) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate
PubChem CID112511636
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)cc1)c1nn[nH]n1
InChIInChI=1S/C12H14N4O3/c1-18-9-5-3-8(4-6-9)10(7-11(17)19-2)12-13-15-16-14-12/h3-6,10H,7H2,1-2H3,(H,13,14,15,16)
InChIKeyDJUKULUEJXVWMR-UHFFFAOYSA-N
XLogP0.90
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
[(1S,2S)-2-(4-methoxyphenyl)-1-(2H-tetrazol-5-yl)propyl]carbamic acid
CID 135238899
(4-methoxyphenyl)-(2H-tetrazol-5-yl)methanol
CID 134897503
3-phenyl-3-(2H-tetrazol-5-yl)propanoic acid
CID 82127283
4-methoxy-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 60910753
2-(4-methoxyphenoxy)-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
CID 60929201
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
[(1S)-2-(4-methoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl] carbamate
CID 175117107
N-hydroxy-3,3-bis(4-methoxyphenyl)propanamide
CID 57246344
[(1S)-2-(4-methoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl] N-tert-butylcarbamate
CID 175120108
methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate?
The IUPAC name of methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate (CID 112511636) is methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate is COC(=O)CC(c1ccc(OC)cc1)c1nn[nH]n1.
What is the InChIKey of methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate?
The InChIKey is DJUKULUEJXVWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-18-9-5-3-8(4-6-9)10(7-11(17)19-2)12-13-15-16-14-12/h3-6,10H,7H2,1-2H3,(H,13,14,15,16).
What are the key properties of methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate?
methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate has a molecular weight of 262.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate is sourced from PubChem (CID 112511636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).