(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid

C16H20FNO3 — CID 82730919

IUPAC(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC1OCCC1N(C)Cc1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H20FNO3/c1-11-15(5-6-21-11)18(2)10-13-7-12(3-4-16(19)20)8-14(17)9-13/h3-4,7-9,11,15H,5-6,10H2,1-2H3,(H,19,20)/b4-3+
InChIKeyCPQGSZOEAHXPGR-ONEGZZNKSA-N
MW293.34 g/mol
LogP2.53
Rot. Bonds5

About (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 82730919) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID82730919
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC1OCCC1N(C)Cc1cc(F)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H20FNO3/c1-11-15(5-6-21-11)18(2)10-13-7-12(3-4-16(19)20)8-14(17)9-13/h3-4,7-9,11,15H,5-6,10H2,1-2H3,(H,19,20)/b4-3+
InChIKeyCPQGSZOEAHXPGR-ONEGZZNKSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82747871
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
3-[3-[[cyclopropylmethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79700506
5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82754922
(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[3-fluoro-5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709475
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid
CID 82739295
3-[3-fluoro-5-[[methyl(2-methylbutyl)amino]methyl]phenyl]prop-2-enoic acid
CID 79709722
(E)-3-[3-fluoro-5-[methyl(oxan-4-yl)amino]phenyl]prop-2-enoic acid
CID 106531430
3-[3-[[bis(2-hydroxyethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708588
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid (CID 82730919) is (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid is CC1OCCC1N(C)Cc1cc(F)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is CPQGSZOEAHXPGR-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-11-15(5-6-21-11)18(2)10-13-7-12(3-4-16(19)20)8-14(17)9-13/h3-4,7-9,11,15H,5-6,10H2,1-2H3,(H,19,20)/b4-3+.
What are the key properties of (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 82730919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).