methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate

C15H18FN5O3 — CID 51096573

IUPACmethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C15H18FN5O3/c1-10-8-11(5-6-12(10)16)15-18-20-21(19-15)9-13(22)17-7-3-4-14(23)24-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,22)
InChIKeyGDPQYYXKUHPEMV-UHFFFAOYSA-N
MW335.34 g/mol
LogP0.86
Rot. Bonds7

About methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate

methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate (PubChem CID 51096573) has the molecular formula C15H18FN5O3 and a molecular weight of 335.34 g/mol. Its IUPAC name is methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
PubChem CID51096573
Molecular FormulaC15H18FN5O3
Molecular Weight335.34 g/mol
Exact Mass335.14
IUPAC Namemethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C15H18FN5O3/c1-10-8-11(5-6-12(10)16)15-18-20-21(19-15)9-13(22)17-7-3-4-14(23)24-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,22)
InChIKeyGDPQYYXKUHPEMV-UHFFFAOYSA-N
XLogP0.86
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
CID 60599335
2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 51096564
N-[(1R)-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide
CID 94813253
1-cyclopropyl-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]ethanone
CID 166200587
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide
CID 94813057
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(3-methylbutyl)acetamide
CID 856760
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-(3-phenylpropyl)acetamide
CID 36657700
N-(2-methoxyethyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 3188669
N-[2-(3-chlorophenyl)ethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 17478597
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 43033026
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 3993067

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate (CID 51096573) is methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1.
What is the InChIKey of methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate?
The InChIKey is GDPQYYXKUHPEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O3/c1-10-8-11(5-6-12(10)16)15-18-20-21(19-15)9-13(22)17-7-3-4-14(23)24-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,22).
What are the key properties of methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate?
methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate has a molecular weight of 335.34 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate is sourced from PubChem (CID 51096573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).