2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid

C13H19NO3 — CID 79614997

IUPAC2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
SMILESC=CCC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H19NO3/c1-2-3-12(15)14-10-4-5-11(14)7-9(6-10)8-13(16)17/h2,9-11H,1,3-8H2,(H,16,17)
InChIKeyUQVZSNNYYQUIKX-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.81
Rot. Bonds4

About 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid

2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid (PubChem CID 79614997) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
PubChem CID79614997
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
SMILESC=CCC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H19NO3/c1-2-3-12(15)14-10-4-5-11(14)7-9(6-10)8-13(16)17/h2,9-11H,1,3-8H2,(H,16,17)
InChIKeyUQVZSNNYYQUIKX-UHFFFAOYSA-N
XLogP1.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.81
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-(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
2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 112746836
2-[8-[3-(cyclopropylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608500
2-[8-[2-(dimethylamino)ethyl-methylcarbamoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609426
2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79614722
2-[8-[2-(2,2,2-trifluoroethoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 103206125
2-[8-[(2R)-2-aminobutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608726
2-[8-(2-methylpent-2-enoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615363
2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608109
2-[8-[(1-methylcyclopropyl)carbamoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 113485738
2-[8-(azetidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608795

Frequently Asked Questions

What is the IUPAC name of 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid?
The IUPAC name of 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid (CID 79614997) is 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid.
What is the SMILES notation for 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid?
The canonical SMILES for 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid is C=CCC(=O)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid?
The InChIKey is UQVZSNNYYQUIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-12(15)14-10-4-5-11(14)7-9(6-10)8-13(16)17/h2,9-11H,1,3-8H2,(H,16,17).
What are the key properties of 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid?
2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid is sourced from PubChem (CID 79614997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).