7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H16FNO3 — CID 77070134

IUPAC7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H16FNO3/c17-11-4-1-10(2-5-11)3-8-15(19)18-12-6-7-14(18)13(9-12)16(20)21/h1-5,8,12-14H,6-7,9H2,(H,20,21)
InChIKeyDTJUKAFAIHDJGV-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.30
Rot. Bonds3

About 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 77070134) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID77070134
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H16FNO3/c17-11-4-1-10(2-5-11)3-8-15(19)18-12-6-7-14(18)13(9-12)16(20)21/h1-5,8,12-14H,6-7,9H2,(H,20,21)
InChIKeyDTJUKAFAIHDJGV-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.30
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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Related Compounds

(3S*,4R*)-1-(cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70768994
(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16668443
(3S)-3-(4-fluorophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 118217216
2-[1-[(3-Fluorophenyl)methyl]-5-oxo-3-phenylpyrrolidin-2-yl]acetic acid
CID 166541672
2-[1-[(2-Fluorophenyl)methyl]-5-oxo-3-phenylpyrrolidin-2-yl]acetic acid
CID 175838307
2-[1-[(4-Fluorophenyl)methyl]-5-oxo-3-phenylpyrrolidin-2-yl]acetic acid
CID 175838384
7-[(3E)-3-[(3-fluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]heptanoic acid
CID 176235455
(3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-4-cyclohexylpyrrolidine-3-carboxylic acid
CID 178514560
(3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 179011922
(3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 179011954
(1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 10981991
1-Cyclohexyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 57367927

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 77070134) is 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2C(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DTJUKAFAIHDJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-11-4-1-10(2-5-11)3-8-15(19)18-12-6-7-14(18)13(9-12)16(20)21/h1-5,8,12-14H,6-7,9H2,(H,20,21).
What are the key properties of 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-fluorophenyl)prop-2-enoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 77070134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).