3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid

C16H20FNO3 — CID 77108499

IUPAC3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(F)cc1C=CC(=O)O)CC1CC(O)C1
InChIInChI=1S/C16H20FNO3/c1-18(9-11-6-15(19)7-11)10-13-2-4-14(17)8-12(13)3-5-16(20)21/h2-5,8,11,15,19H,6-7,9-10H2,1H3,(H,20,21)
InChIKeyPWAHOJCKYYLXBJ-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.13
Rot. Bonds6

About 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid

3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid (PubChem CID 77108499) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid
PubChem CID77108499
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(F)cc1C=CC(=O)O)CC1CC(O)C1
InChIInChI=1S/C16H20FNO3/c1-18(9-11-6-15(19)7-11)10-13-2-4-14(17)8-12(13)3-5-16(20)21/h2-5,8,11,15,19H,6-7,9-10H2,1H3,(H,20,21)
InChIKeyPWAHOJCKYYLXBJ-UHFFFAOYSA-N
XLogP2.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.13
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

3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76927557
(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 114230759
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76911897
3-[5-fluoro-2-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 76911021
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
(E)-3-[2-(cyclopropylmethoxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 94233140
3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
CID 82930621
3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77109100
3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76951619
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
(E)-3-[2-[cyclobutylmethyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 107400021

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid (CID 77108499) is 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccc(F)cc1C=CC(=O)O)CC1CC(O)C1.
What is the InChIKey of 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is PWAHOJCKYYLXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-18(9-11-6-15(19)7-11)10-13-2-4-14(17)8-12(13)3-5-16(20)21/h2-5,8,11,15,19H,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid?
3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77108499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).