3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid

C11H17NO2 — CID 43774822

IUPAC3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid
SMILESO=C(O)CCNCC1CC2C=CC1C2
InChIInChI=1S/C11H17NO2/c13-11(14)3-4-12-7-10-6-8-1-2-9(10)5-8/h1-2,8-10,12H,3-7H2,(H,13,14)
InChIKeyACHAJUSMYQUYMR-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.26
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid

3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid (PubChem CID 43774822) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid
PubChem CID43774822
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid
SMILESO=C(O)CCNCC1CC2C=CC1C2
InChIInChI=1S/C11H17NO2/c13-11(14)3-4-12-7-10-6-8-1-2-9(10)5-8/h1-2,8-10,12H,3-7H2,(H,13,14)
InChIKeyACHAJUSMYQUYMR-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethanol
CID 98042869
2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethanol
CID 7236700
2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethanol
CID 3154449
3-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]-N-cyclopentylpropanamide
CID 98220402
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butan-1-amine
CID 98118034
1-N',4-N'-bis[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]butanedihydrazide
CID 124926213
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3-dimethylbutan-1-amine
CID 115685496
N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]methanesulfonamide
CID 3598178
2-[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]ethoxy]ethanol
CID 124526562
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)hydroxylamine
CID 13440364
1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea
CID 11835105

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid (CID 43774822) is 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid is O=C(O)CCNCC1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid?
The InChIKey is ACHAJUSMYQUYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c13-11(14)3-4-12-7-10-6-8-1-2-9(10)5-8/h1-2,8-10,12H,3-7H2,(H,13,14).
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid?
3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid has a molecular weight of 195.26 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid is sourced from PubChem (CID 43774822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).