methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate

C14H23NO2 — CID 60782530

IUPACmethyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)C1CC2C=CC1C2
InChIInChI=1S/C14H23NO2/c1-10(15-7-3-4-14(16)17-2)13-9-11-5-6-12(13)8-11/h5-6,10-13,15H,3-4,7-9H2,1-2H3
InChIKeyZHLASKNLRBTVHW-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.13
Rot. Bonds6

About methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate

methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate (PubChem CID 60782530) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate
PubChem CID60782530
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)C1CC2C=CC1C2
InChIInChI=1S/C14H23NO2/c1-10(15-7-3-4-14(16)17-2)13-9-11-5-6-12(13)8-11/h5-6,10-13,15H,3-4,7-9H2,1-2H3
InChIKeyZHLASKNLRBTVHW-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate
CID 43774728
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]-3-cyclohexyloxypropan-1-amine
CID 43770845
methyl 4-(1-cyclopentylethylamino)butanoate
CID 62632824
methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
CID 43404648
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 43761798
methyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-4-oxobutanoate
CID 12518153
methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43787007
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(cyclohexylmethyl)ethanamine
CID 43775634
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 43773819
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 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate?
The IUPAC name of methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate (CID 60782530) is methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate is COC(=O)CCCNC(C)C1CC2C=CC1C2.
What is the InChIKey of methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate?
The InChIKey is ZHLASKNLRBTVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-10(15-7-3-4-14(16)17-2)13-9-11-5-6-12(13)8-11/h5-6,10-13,15H,3-4,7-9H2,1-2H3.
What are the key properties of methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate?
methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate has a molecular weight of 237.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]butanoate is sourced from PubChem (CID 60782530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).