5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid

C16H18FNO5 — CID 174222257

IUPAC5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1cc2cc(F)cc(C(=O)O)c2o1
InChIInChI=1S/C16H18FNO5/c1-8(18-15(21)23-16(2,3)4)12-6-9-5-10(17)7-11(14(19)20)13(9)22-12/h5-8H,1-4H3,(H,18,21)(H,19,20)
InChIKeyZMOYMNTVYLMIPO-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.86
Rot. Bonds3

About 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid

5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid (PubChem CID 174222257) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid
PubChem CID174222257
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1cc2cc(F)cc(C(=O)O)c2o1
InChIInChI=1S/C16H18FNO5/c1-8(18-15(21)23-16(2,3)4)12-6-9-5-10(17)7-11(14(19)20)13(9)22-12/h5-8H,1-4H3,(H,18,21)(H,19,20)
InChIKeyZMOYMNTVYLMIPO-UHFFFAOYSA-N
XLogP3.86
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
CID 16663836
tert-butyl N-[1-(4,5-dimethylfuran-2-yl)ethyl]carbamate
CID 130495163
5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid
CID 76785911
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylic acid
CID 67124246
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[1-(2,5-dimethylfuran-3-yl)ethyl]carbamate
CID 63789405
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
tert-butyl N-[1-(2-ethyl-3,5-difluorophenyl)ethyl]carbamate
CID 118337488
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid (CID 174222257) is 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid is CC(NC(=O)OC(C)(C)C)c1cc2cc(F)cc(C(=O)O)c2o1.
What is the InChIKey of 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is ZMOYMNTVYLMIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-8(18-15(21)23-16(2,3)4)12-6-9-5-10(17)7-11(14(19)20)13(9)22-12/h5-8H,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid?
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 323.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 174222257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).