2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C17H25NO3 — CID 79611872

IUPAC2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)CC1=CCCCC1
InChIInChI=1S/C17H25NO3/c19-16(10-12-4-2-1-3-5-12)18-14-6-7-15(18)9-13(8-14)11-17(20)21/h4,13-15H,1-3,5-11H2,(H,20,21)
InChIKeyZONBPGHCSNQYHU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.12
Rot. Bonds4

About 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79611872) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79611872
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)CC1=CCCCC1
InChIInChI=1S/C17H25NO3/c19-16(10-12-4-2-1-3-5-12)18-14-6-7-15(18)9-13(8-14)11-17(20)21/h4,13-15H,1-3,5-11H2,(H,20,21)
InChIKeyZONBPGHCSNQYHU-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.12
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

2-[8-(2-thiophen-2-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615067
1-(cyclohexen-1-yl)-3-cyclopropylpropan-2-one
CID 116659708
2-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methylamino]acetic acid
CID 106813470
2-[8-[2-(2-oxopyrrolidin-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79612484
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 63563096
2-[8-(2-pyridin-3-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79612482
2-[8-[3-(cyclopropylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608500
2-[(2S)-4-[2-(cyclohexen-1-yl)acetyl]morpholin-2-yl]acetic acid
CID 124515383
2-[8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79611899
2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79614997
2-[8-[2-(azetidin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608873
2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615508

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79611872) is 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)CC1=CCCCC1.
What is the InChIKey of 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is ZONBPGHCSNQYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c19-16(10-12-4-2-1-3-5-12)18-14-6-7-15(18)9-13(8-14)11-17(20)21/h4,13-15H,1-3,5-11H2,(H,20,21).
What are the key properties of 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 291.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79611872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).