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

C16H20FN5O3 — CID 60599335

IUPACethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C16H20FN5O3/c1-3-25-15(24)5-4-8-18-14(23)10-22-20-16(19-21-22)12-6-7-13(17)11(2)9-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,23)
InChIKeyQXTQBXDLJFGIEX-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.25
Rot. Bonds8

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

ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate (PubChem CID 60599335) has the molecular formula C16H20FN5O3 and a molecular weight of 349.37 g/mol. Its IUPAC name is ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
PubChem CID60599335
Molecular FormulaC16H20FN5O3
Molecular Weight349.37 g/mol
Exact Mass349.16
IUPAC Nameethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C16H20FN5O3/c1-3-25-15(24)5-4-8-18-14(23)10-22-20-16(19-21-22)12-6-7-13(17)11(2)9-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,23)
InChIKeyQXTQBXDLJFGIEX-UHFFFAOYSA-N
XLogP1.25
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.25
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

methyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
CID 51096573
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-[2-(4-chlorophenyl)ethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 2529123
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
CID 3993067
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 78834489
ethyl N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]carbamate
CID 7713038
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(3-methylbutyl)acetamide
CID 856760
ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate
CID 139661345
2-[5-(4-ethoxyphenyl)tetrazol-2-yl]-N-(2-methoxyethyl)acetamide
CID 3188672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate (CID 60599335) is ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1.
What is the InChIKey of ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate?
The InChIKey is QXTQBXDLJFGIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O3/c1-3-25-15(24)5-4-8-18-14(23)10-22-20-16(19-21-22)12-6-7-13(17)11(2)9-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,23).
What are the key properties of ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate?
ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate has a molecular weight of 349.37 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate is sourced from PubChem (CID 60599335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).