2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C13H20N2O3 — CID 112746836

IUPAC2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESNC/C=C/C(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H20N2O3/c14-5-1-2-12(16)15-10-3-4-11(15)7-9(6-10)8-13(17)18/h1-2,9-11H,3-8,14H2,(H,17,18)/b2-1+
InChIKeyFTGASYGXTHZPMB-OWOJBTEDSA-N
MW252.31 g/mol
LogP0.75
Rot. Bonds4

About 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 112746836) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID112746836
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESNC/C=C/C(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H20N2O3/c14-5-1-2-12(16)15-10-3-4-11(15)7-9(6-10)8-13(17)18/h1-2,9-11H,3-8,14H2,(H,17,18)/b2-1+
InChIKeyFTGASYGXTHZPMB-OWOJBTEDSA-N
XLogP0.75
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-methylpent-2-enoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615363
2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615508
2-[8-(3-aminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606219
2-[8-[(2R)-2-aminobutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608726
2-[8-[3-(cyclopropylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608500
2-[8-(azetidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608795
2-[8-(3-methylbut-2-enylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 106191293
2-[8-(2-aminopentanoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609229
2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79614722
2-[8-(tert-butylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608579

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 112746836) is 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is NC/C=C/C(=O)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is FTGASYGXTHZPMB-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-5-1-2-12(16)15-10-3-4-11(15)7-9(6-10)8-13(17)18/h1-2,9-11H,3-8,14H2,(H,17,18)/b2-1+.
What are the key properties of 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-4-aminobut-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 112746836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).