3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid

C13H14N4O4 — CID 84758853

IUPAC3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid
SMILESCOC(=O)c1cccc(Cn2nnnc2CCC(=O)O)c1
InChIInChI=1S/C13H14N4O4/c1-21-13(20)10-4-2-3-9(7-10)8-17-11(14-15-16-17)5-6-12(18)19/h2-4,7H,5-6,8H2,1H3,(H,18,19)
InChIKeyAPDHEALAYLGRRO-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.53
Rot. Bonds6

About 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid

3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid (PubChem CID 84758853) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid
PubChem CID84758853
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid
SMILESCOC(=O)c1cccc(Cn2nnnc2CCC(=O)O)c1
InChIInChI=1S/C13H14N4O4/c1-21-13(20)10-4-2-3-9(7-10)8-17-11(14-15-16-17)5-6-12(18)19/h2-4,7H,5-6,8H2,1H3,(H,18,19)
InChIKeyAPDHEALAYLGRRO-UHFFFAOYSA-N
XLogP0.53
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
methyl 3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propanoate
CID 69189007
3-[(5-tert-butyltetrazol-1-yl)methyl]benzoic acid
CID 154745533
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
methyl 3-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoate
CID 8564349
methyl 3-propylbenzoate
CID 12861009
(1-propyltetrazol-5-yl)methyl 3-(methoxymethyl)benzoate
CID 55402390
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
3-[1-(2-fluoro-2-methylpropyl)tetrazol-5-yl]propanoic acid
CID 84681639
methyl 3-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]benzoate
CID 90332934

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid (CID 84758853) is 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid is COC(=O)c1cccc(Cn2nnnc2CCC(=O)O)c1.
What is the InChIKey of 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid?
The InChIKey is APDHEALAYLGRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-13(20)10-4-2-3-9(7-10)8-17-11(14-15-16-17)5-6-12(18)19/h2-4,7H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid?
3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methoxycarbonylphenyl)methyl]tetrazol-5-yl]propanoic acid is sourced from PubChem (CID 84758853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).