(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid

C15H18FNO4 — CID 115949674

IUPAC(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)OCC(=O)NCc1cc(/C=C/C(=O)O)ccc1F
InChIInChI=1S/C15H18FNO4/c1-10(2)21-9-14(18)17-8-12-7-11(3-5-13(12)16)4-6-15(19)20/h3-7,10H,8-9H2,1-2H3,(H,17,18)(H,19,20)/b6-4+
InChIKeyNLMQFUQJIMFCAO-GQCTYLIASA-N
MW295.31 g/mol
LogP1.96
Rot. Bonds7

About (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 115949674) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID115949674
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)OCC(=O)NCc1cc(/C=C/C(=O)O)ccc1F
InChIInChI=1S/C15H18FNO4/c1-10(2)21-9-14(18)17-8-12-7-11(3-5-13(12)16)4-6-15(19)20/h3-7,10H,8-9H2,1-2H3,(H,17,18)(H,19,20)/b6-4+
InChIKeyNLMQFUQJIMFCAO-GQCTYLIASA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949663
3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid
CID 76907547
3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76909883
(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 103166336
3-[3-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686762
3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 77017168
3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76907657
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
N-[(2-ethylphenyl)methyl]-2-propan-2-yloxyacetamide
CID 112692670
3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79887974
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid (CID 115949674) is (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)OCC(=O)NCc1cc(/C=C/C(=O)O)ccc1F.
What is the InChIKey of (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is NLMQFUQJIMFCAO-GQCTYLIASA-N. The full InChI is InChI=1S/C15H18FNO4/c1-10(2)21-9-14(18)17-8-12-7-11(3-5-13(12)16)4-6-15(19)20/h3-7,10H,8-9H2,1-2H3,(H,17,18)(H,19,20)/b6-4+.
What are the key properties of (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 295.31 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115949674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).