tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate

C21H29NO2 — CID 176682640

IUPACtert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate
SMILESCCc1ccccc1C1=CC2(C(=O)OC(C)(C)C)CCC1(N)CC2
InChIInChI=1S/C21H29NO2/c1-5-15-8-6-7-9-16(15)17-14-20(18(23)24-19(2,3)4)10-12-21(17,22)13-11-20/h6-9,14H,5,10-13,22H2,1-4H3
InChIKeyOUGPCQRTEFPZTD-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate

tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate (PubChem CID 176682640) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate
PubChem CID176682640
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nametert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate
SMILESCCc1ccccc1C1=CC2(C(=O)OC(C)(C)C)CCC1(N)CC2
InChIInChI=1S/C21H29NO2/c1-5-15-8-6-7-9-16(15)17-14-20(18(23)24-19(2,3)4)10-12-21(17,22)13-11-20/h6-9,14H,5,10-13,22H2,1-4H3
InChIKeyOUGPCQRTEFPZTD-UHFFFAOYSA-N
XLogP4.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate (CID 176682640) is tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate is CCc1ccccc1C1=CC2(C(=O)OC(C)(C)C)CCC1(N)CC2.
What is the InChIKey of tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate?
The InChIKey is OUGPCQRTEFPZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-5-15-8-6-7-9-16(15)17-14-20(18(23)24-19(2,3)4)10-12-21(17,22)13-11-20/h6-9,14H,5,10-13,22H2,1-4H3.
What are the key properties of tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate?
tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate is sourced from PubChem (CID 176682640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).