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

C15H18FNO3 — CID 82747871

IUPAC(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cc(F)cc(/C=C/C(=O)O)c1)C1CCOC1
InChIInChI=1S/C15H18FNO3/c1-17(14-4-5-20-10-14)9-12-6-11(2-3-15(18)19)7-13(16)8-12/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,18,19)/b3-2+
InChIKeyJRJHFIPEMBMVQU-NSCUHMNNSA-N
MW279.31 g/mol
LogP2.14
Rot. Bonds5

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

(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 82747871) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID82747871
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cc(F)cc(/C=C/C(=O)O)c1)C1CCOC1
InChIInChI=1S/C15H18FNO3/c1-17(14-4-5-20-10-14)9-12-6-11(2-3-15(18)19)7-13(16)8-12/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,18,19)/b3-2+
InChIKeyJRJHFIPEMBMVQU-NSCUHMNNSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.14
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-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 147028993
(E)-3-[4-[3-ethyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 157197583
(E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 157197584
(E)-3-[4-[(3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 157197585
(E)-3-[4-[(1S,3R)-3-ethyl-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 157197586
(E)-3-[3,5-difluoro-4-[(1S,3R)-3-methyl-2-[(3R)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 157258884
(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxolan-3-yl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
CID 157258885
3-[2-Fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974394
3-[5-(Diethylaminomethyl)-2-fluorophenyl]prop-2-enoic acid
CID 54974438
3-[3-Fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974534
3-[2-Fluoro-5-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974584
3-[3-Fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974677

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid (CID 82747871) is (E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1cc(F)cc(/C=C/C(=O)O)c1)C1CCOC1.
What is the InChIKey of (E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is JRJHFIPEMBMVQU-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-17(14-4-5-20-10-14)9-12-6-11(2-3-15(18)19)7-13(16)8-12/h2-3,6-8,14H,4-5,9-10H2,1H3,(H,18,19)/b3-2+.
What are the key properties of (E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.14, 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(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 82747871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).