[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C18H21FN2O5 — CID 8950914

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)oc2ccc(F)cc12
InChIInChI=1S/C18H21FN2O5/c1-9-12-8-11(19)6-7-13(12)26-14(9)16(23)25-10(2)15(22)20-17(24)21-18(3,4)5/h6-8,10H,1-5H3,(H2,20,21,22,24)/t10-/m0/s1
InChIKeyBNUOVLDXRCRNKS-JTQLQIEISA-N
MW364.37 g/mol
LogP3.05
Rot. Bonds3

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8950914) has the molecular formula C18H21FN2O5 and a molecular weight of 364.37 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8950914
Molecular FormulaC18H21FN2O5
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)oc2ccc(F)cc12
InChIInChI=1S/C18H21FN2O5/c1-9-12-8-11(19)6-7-13(12)26-14(9)16(23)25-10(2)15(22)20-17(24)21-18(3,4)5/h6-8,10H,1-5H3,(H2,20,21,22,24)/t10-/m0/s1
InChIKeyBNUOVLDXRCRNKS-JTQLQIEISA-N
XLogP3.05
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736790
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950534
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950692
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736698
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950802
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950745
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950844
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 9310280
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 55420447
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 8988123
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8942208

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8950914) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)oc2ccc(F)cc12.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BNUOVLDXRCRNKS-JTQLQIEISA-N. The full InChI is InChI=1S/C18H21FN2O5/c1-9-12-8-11(19)6-7-13(12)26-14(9)16(23)25-10(2)15(22)20-17(24)21-18(3,4)5/h6-8,10H,1-5H3,(H2,20,21,22,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8950914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).