methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate

C13H21NO2 — CID 43774728

IUPACmethyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)C1CC2C=CC1C2
InChIInChI=1S/C13H21NO2/c1-9(14-6-5-13(15)16-2)12-8-10-3-4-11(12)7-10/h3-4,9-12,14H,5-8H2,1-2H3
InChIKeyAGZQAEXOORWGAL-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.74
Rot. Bonds5

About methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate

methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate (PubChem CID 43774728) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate
PubChem CID43774728
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)C1CC2C=CC1C2
InChIInChI=1S/C13H21NO2/c1-9(14-6-5-13(15)16-2)12-8-10-3-4-11(12)7-10/h3-4,9-12,14H,5-8H2,1-2H3
InChIKeyAGZQAEXOORWGAL-UHFFFAOYSA-N
XLogP1.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate
CID 60782530
3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanamide
CID 43777460
tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate
CID 81462502
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 43761798
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-cyclohexylethyl)ethanamine
CID 63450487
2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-N-cyclopropylacetamide
CID 43777968
methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
CID 12518153
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methylprop-2-en-1-amine
CID 114615642
methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43787007
1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]cyclopentan-1-ol
CID 65107627
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(cyclohexylmethyl)ethanamine
CID 43775634
2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoic acid
CID 61499787

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate?
The IUPAC name of methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate (CID 43774728) is methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate is COC(=O)CCNC(C)C1CC2C=CC1C2.
What is the InChIKey of methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate?
The InChIKey is AGZQAEXOORWGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(14-6-5-13(15)16-2)12-8-10-3-4-11(12)7-10/h3-4,9-12,14H,5-8H2,1-2H3.
What are the key properties of methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate?
methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate has a molecular weight of 223.32 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate is sourced from PubChem (CID 43774728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).