7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H19NO2 — CID 77070188

IUPAC7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2CC=Cc1ccccc1
InChIInChI=1S/C16H19NO2/c18-16(19)14-11-13-8-9-15(14)17(13)10-4-7-12-5-2-1-3-6-12/h1-7,13-15H,8-11H2,(H,18,19)
InChIKeyKIQPWQGCOFJEFC-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.64
Rot. Bonds4

About 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 77070188) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID77070188
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2CC=Cc1ccccc1
InChIInChI=1S/C16H19NO2/c18-16(19)14-11-13-8-9-15(14)17(13)10-4-7-12-5-2-1-3-6-12/h1-7,13-15H,8-11H2,(H,18,19)
InChIKeyKIQPWQGCOFJEFC-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-8-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octan-3-one
CID 164887957
3-methyl-9-[(E)-3-phenylprop-2-enyl]-9-azabicyclo[3.3.1]nonane
CID 129191946
8-(3-phenylprop-2-enyl)-3-pyrazol-1-yl-8-azabicyclo[3.2.1]octane
CID 171148045
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
(1S,2R,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720180
1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 54472688
fluoromethane;(2R,3R)-8-[(E)-3-iodoprop-2-enyl]-2-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 90903155
(1S,6R)-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 6979724
1-[(1S,3S)-3-methylcyclopentyl]-4-(3-phenylprop-2-enyl)piperazine
CID 7074526
1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid
CID 80563415
7-[(4-bromo-3-methylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66479121

Frequently Asked Questions

What is the IUPAC name of 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 77070188) is 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2CC=Cc1ccccc1.
What is the InChIKey of 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KIQPWQGCOFJEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-16(19)14-11-13-8-9-15(14)17(13)10-4-7-12-5-2-1-3-6-12/h1-7,13-15H,8-11H2,(H,18,19).
What are the key properties of 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-phenylprop-2-enyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 77070188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).