2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C16H23NO3 — CID 79615436

IUPAC2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)CC1C=CCC1
InChIInChI=1S/C16H23NO3/c18-15(9-11-3-1-2-4-11)17-13-5-6-14(17)8-12(7-13)10-16(19)20/h1,3,11-14H,2,4-10H2,(H,19,20)
InChIKeyWELXYIZEPCKMDG-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.59
Rot. Bonds4

About 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79615436) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79615436
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)CC1C=CCC1
InChIInChI=1S/C16H23NO3/c18-15(9-11-3-1-2-4-11)17-13-5-6-14(17)8-12(7-13)10-16(19)20/h1,3,11-14H,2,4-10H2,(H,19,20)
InChIKeyWELXYIZEPCKMDG-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(1-Fluoroethenyl)pent-4-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 144372396
2-(8-Prop-2-enyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 70508107
2-[3-(2-Oxopyrrolidin-1-yl)propyl]hexadec-7-enoic acid
CID 123507905
2-[(3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 174023091
2-[(3S,5S)-8-iodo-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 174023095
2-[(1R,3S,5S)-8-methyl-6-[(E)-prop-1-enyl]-6-prop-1-en-2-yl-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 174156696
2-[(4R,5S,8R,13R)-2-oxo-1-azatricyclo[6.4.1.04,13]tridec-6-en-5-yl]acetic acid
CID 11149349
1-(2-Cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 24696175
(2S,3aS,7aS)-1-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 28184150
3-[1-(2-Cyclopent-2-en-1-ylacetyl)piperidin-3-yl]propanoic acid
CID 61705540
3-[1-(Cyclopent-3-ene-1-carbonyl)piperidin-3-yl]propanoic acid
CID 64767090
2-(8-But-3-enyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79605991

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79615436) is 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)CC1C=CCC1.
What is the InChIKey of 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is WELXYIZEPCKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15(9-11-3-1-2-4-11)17-13-5-6-14(17)8-12(7-13)10-16(19)20/h1,3,11-14H,2,4-10H2,(H,19,20).
What are the key properties of 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-cyclopent-2-en-1-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79615436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).