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

C17H23NO2S — CID 43787007

IUPACmethyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(C)C1CC2C=CC1C2)c1cccs1
InChIInChI=1S/C17H23NO2S/c1-11(14-9-12-5-6-13(14)8-12)18-15(10-17(19)20-2)16-4-3-7-21-16/h3-7,11-15,18H,8-10H2,1-2H3
InChIKeyGOYOFSALIPAWCS-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.54
Rot. Bonds6

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

methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate (PubChem CID 43787007) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate
PubChem CID43787007
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Namemethyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(C)C1CC2C=CC1C2)c1cccs1
InChIInChI=1S/C17H23NO2S/c1-11(14-9-12-5-6-13(14)8-12)18-15(10-17(19)20-2)16-4-3-7-21-16/h3-7,11-15,18H,8-10H2,1-2H3
InChIKeyGOYOFSALIPAWCS-UHFFFAOYSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(1-cyclopropylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 113489791
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43725033
methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 64630549
methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]propanoate
CID 43774728
methyl 3-[(3-propan-2-ylcyclohexyl)amino]-3-thiophen-2-ylpropanoate
CID 107448173
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[(1-methylpiperidin-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 62657315
methyl 3-(pyrrolidin-3-ylamino)-3-thiophen-2-ylpropanoate
CID 79730826
methyl 3-(1,3-thiazolidine-4-carbonylamino)-3-thiophen-2-ylpropanoate
CID 43709882

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate (CID 43787007) is methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(C)C1CC2C=CC1C2)c1cccs1.
What is the InChIKey of methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is GOYOFSALIPAWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-11(14-9-12-5-6-13(14)8-12)18-15(10-17(19)20-2)16-4-3-7-21-16/h3-7,11-15,18H,8-10H2,1-2H3.
What are the key properties of methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 305.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43787007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).