3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid

C16H22FNO5 — CID 126619985

IUPAC3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCOc1cc(F)cc(CCC(=O)O)c1
InChIInChI=1S/C16H22FNO5/c1-16(2,3)23-15(21)18-6-7-22-13-9-11(4-5-14(19)20)8-12(17)10-13/h8-10H,4-7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyHOEKHLGNIQRDSZ-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.75
Rot. Bonds7

About 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid

3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 126619985) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
PubChem CID126619985
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCOc1cc(F)cc(CCC(=O)O)c1
InChIInChI=1S/C16H22FNO5/c1-16(2,3)23-15(21)18-6-7-22-13-9-11(4-5-14(19)20)8-12(17)10-13/h8-10H,4-7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyHOEKHLGNIQRDSZ-UHFFFAOYSA-N
XLogP2.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
CID 70980523
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid
CID 163253751
1-[3-[2-(ethylamino)ethoxy]-5-fluorophenyl]-4-methylpentan-3-one
CID 126671921
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid
CID 175713513
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-3-carboxylic acid
CID 167741543
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid (CID 126619985) is 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid is CC(C)(C)OC(=O)NCCOc1cc(F)cc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is HOEKHLGNIQRDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO5/c1-16(2,3)23-15(21)18-6-7-22-13-9-11(4-5-14(19)20)8-12(17)10-13/h8-10H,4-7H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid?
3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 327.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 126619985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).