(E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid

C17H20FNO2 — CID 106531560

IUPAC(E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)cc(N2CCCC3CCCC32)c1
InChIInChI=1S/C17H20FNO2/c18-14-9-12(6-7-17(20)21)10-15(11-14)19-8-2-4-13-3-1-5-16(13)19/h6-7,9-11,13,16H,1-5,8H2,(H,20,21)/b7-6+
InChIKeyMUKMKADXNHNODC-VOTSOKGWSA-N
MW289.35 g/mol
LogP3.69
Rot. Bonds3

About (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 106531560) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID106531560
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name(E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)cc(N2CCCC3CCCC32)c1
InChIInChI=1S/C17H20FNO2/c18-14-9-12(6-7-17(20)21)10-15(11-14)19-8-2-4-13-3-1-5-16(13)19/h6-7,9-11,13,16H,1-5,8H2,(H,20,21)/b7-6+
InChIKeyMUKMKADXNHNODC-VOTSOKGWSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid (CID 106531560) is (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)cc(N2CCCC3CCCC32)c1.
What is the InChIKey of (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is MUKMKADXNHNODC-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H20FNO2/c18-14-9-12(6-7-17(20)21)10-15(11-14)19-8-2-4-13-3-1-5-16(13)19/h6-7,9-11,13,16H,1-5,8H2,(H,20,21)/b7-6+.
What are the key properties of (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 289.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 106531560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).