tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate

C15H25NO2 — CID 81462502

IUPACtert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate
SMILESCC(NCC(=O)OC(C)(C)C)C1CC2C=CC1C2
InChIInChI=1S/C15H25NO2/c1-10(13-8-11-5-6-12(13)7-11)16-9-14(17)18-15(2,3)4/h5-6,10-13,16H,7-9H2,1-4H3
InChIKeyKXQLSLQHGGZXGP-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate

tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate (PubChem CID 81462502) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate
PubChem CID81462502
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nametert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate
SMILESCC(NCC(=O)OC(C)(C)C)C1CC2C=CC1C2
InChIInChI=1S/C15H25NO2/c1-10(13-8-11-5-6-12(13)7-11)16-9-14(17)18-15(2,3)4/h5-6,10-13,16H,7-9H2,1-4H3
InChIKeyKXQLSLQHGGZXGP-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate?
The IUPAC name of tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate (CID 81462502) is tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate is CC(NCC(=O)OC(C)(C)C)C1CC2C=CC1C2.
What is the InChIKey of tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate?
The InChIKey is KXQLSLQHGGZXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-10(13-8-11-5-6-12(13)7-11)16-9-14(17)18-15(2,3)4/h5-6,10-13,16H,7-9H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate?
tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate has a molecular weight of 251.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]acetate is sourced from PubChem (CID 81462502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).