3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid

C16H18FNO3 — CID 79700779

IUPAC3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)cc(CN2CC3CCC(C2)O3)c1
InChIInChI=1S/C16H18FNO3/c17-13-6-11(1-4-16(19)20)5-12(7-13)8-18-9-14-2-3-15(10-18)21-14/h1,4-7,14-15H,2-3,8-10H2,(H,19,20)
InChIKeyZDUJSVFHGVOWPX-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.29
Rot. Bonds4

About 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid

3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 79700779) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID79700779
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)cc(CN2CC3CCC(C2)O3)c1
InChIInChI=1S/C16H18FNO3/c17-13-6-11(1-4-16(19)20)5-12(7-13)8-18-9-14-2-3-15(10-18)21-14/h1,4-7,14-15H,2-3,8-10H2,(H,19,20)
InChIKeyZDUJSVFHGVOWPX-UHFFFAOYSA-N
XLogP2.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.29
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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 106531568
3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 79709150
(E)-3-[3-fluoro-5-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 81096823
3-[3-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79709395
2,6-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenol
CID 82983030
3-[3-[[cyclopropylmethyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79709716
3-[3-fluoro-5-[(2-oxoazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79700783
5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66369866
(E)-3-[3-fluoro-5-[[methyl(oxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82747871
(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317
(E)-3-[3-fluoro-5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 82730919
3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
CID 77126544

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid (CID 79700779) is 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)cc(CN2CC3CCC(C2)O3)c1.
What is the InChIKey of 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is ZDUJSVFHGVOWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-13-6-11(1-4-16(19)20)5-12(7-13)8-18-9-14-2-3-15(10-18)21-14/h1,4-7,14-15H,2-3,8-10H2,(H,19,20).
What are the key properties of 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid?
3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 291.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 79700779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).