3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

C14H18FNO4 — CID 121396817

IUPAC3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-5-4-9-6-10(12(17)18)8-11(15)7-9/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyFMCICKJBIJGCKG-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.59
Rot. Bonds4

About 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (PubChem CID 121396817) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
PubChem CID121396817
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-5-4-9-6-10(12(17)18)8-11(15)7-9/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyFMCICKJBIJGCKG-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate
CID 159420086
3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 126619985
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
CID 86697210
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
(2S)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 62614363
tert-butyl N-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamate
CID 142473011
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
CID 104938096
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (CID 121396817) is 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is CC(C)(C)OC(=O)NCCc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The InChIKey is FMCICKJBIJGCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-5-4-9-6-10(12(17)18)8-11(15)7-9/h6-8H,4-5H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid has a molecular weight of 283.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is sourced from PubChem (CID 121396817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).