ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate

C16H19FN4O3 — CID 95722583

IUPACethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C16H19FN4O3/c1-3-24-15(22)8-11(2)18-16(23)14-10-21(20-19-14)9-12-6-4-5-7-13(12)17/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,23)/t11-/m0/s1
InChIKeyIRDFHRWOJSBKMR-NSHDSACASA-N
MW334.35 g/mol
LogP1.54
Rot. Bonds7

About ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate

ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate (PubChem CID 95722583) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate
PubChem CID95722583
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Nameethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C16H19FN4O3/c1-3-24-15(22)8-11(2)18-16(23)14-10-21(20-19-14)9-12-6-4-5-7-13(12)17/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,23)/t11-/m0/s1
InChIKeyIRDFHRWOJSBKMR-NSHDSACASA-N
XLogP1.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate?
The IUPAC name of ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate (CID 95722583) is ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate?
The canonical SMILES for ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate is CCOC(=O)C[C@H](C)NC(=O)c1cn(Cc2ccccc2F)nn1.
What is the InChIKey of ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate?
The InChIKey is IRDFHRWOJSBKMR-NSHDSACASA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-3-24-15(22)8-11(2)18-16(23)14-10-21(20-19-14)9-12-6-4-5-7-13(12)17/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,23)/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate?
ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate has a molecular weight of 334.35 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[1-[(2-fluorophenyl)methyl]triazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 95722583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).