2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid

C11H17NO2 — CID 170636666

IUPAC2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
SMILESNC(CC1CC2C=CC1CC2)C(=O)O
InChIInChI=1S/C11H17NO2/c12-10(11(13)14)6-9-5-7-1-3-8(9)4-2-7/h1,3,7-10H,2,4-6,12H2,(H,13,14)
InChIKeyHKKPHAGDSIUYTM-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.39
Rot. Bonds3

About 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid

2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid (PubChem CID 170636666) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
PubChem CID170636666
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid
SMILESNC(CC1CC2C=CC1CC2)C(=O)O
InChIInChI=1S/C11H17NO2/c12-10(11(13)14)6-9-5-7-1-3-8(9)4-2-7/h1,3,7-10H,2,4-6,12H2,(H,13,14)
InChIKeyHKKPHAGDSIUYTM-UHFFFAOYSA-N
XLogP1.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylpentanoic acid;bicyclo[2.2.1]hept-2-ene
CID 137424283
[(1R,2S,4R)-2-bicyclo[2.2.2]oct-5-enyl]methanol
CID 11863585
2-aminopropanoic acid;bicyclo[2.2.1]hept-2-ene
CID 137424386
(2S)-2-amino-3-[(1S,2R)-2-(aminomethyl)cyclopropyl]propanoic acid
CID 102103507
2-amino-3-cyclopropylpropanoic acid
CID 519178
trans-(1R,2R)-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 129469863
2-aminoacetic acid;bicyclo[2.2.1]hept-2-ene
CID 137424303
2-amino-3-[(1S,2R)-2-methoxycarbonylcyclopropyl]propanoic acid
CID 11160410
(2S)-2-amino-2-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 124525084
2,6-diamino-7-(2-bicyclo[2.2.1]hept-5-enyloxy)-7-oxoheptanoic acid
CID 174991397
diethyl 2-acetamido-2-[[(1R,2R,4S)-2-bicyclo[2.2.2]oct-5-enyl]methyl]propanedioate
CID 10616919
(1R,2S,4R)-bicyclo[2.2.2]oct-5-en-2-ol
CID 12622748

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid (CID 170636666) is 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid is NC(CC1CC2C=CC1CC2)C(=O)O.
What is the InChIKey of 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid?
The InChIKey is HKKPHAGDSIUYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c12-10(11(13)14)6-9-5-7-1-3-8(9)4-2-7/h1,3,7-10H,2,4-6,12H2,(H,13,14).
What are the key properties of 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid?
2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid has a molecular weight of 195.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bicyclo[2.2.2]oct-5-enyl)propanoic acid is sourced from PubChem (CID 170636666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).