tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate

C20H33NO2 — CID 129283574

IUPACtert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(CC3CCCC3)=C[C@@H]21
InChIInChI=1S/C20H33NO2/c1-19(2,3)23-18(22)12-20(13-21)11-16-9-15(10-17(16)20)8-14-6-4-5-7-14/h10,14,16-17H,4-9,11-13,21H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyRGYHBSOZTZLILD-ZWOKBUDYSA-N
MW319.49 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate

tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 129283574) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID129283574
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(CC3CCCC3)=C[C@@H]21
InChIInChI=1S/C20H33NO2/c1-19(2,3)23-18(22)12-20(13-21)11-16-9-15(10-17(16)20)8-14-6-4-5-7-14/h10,14,16-17H,4-9,11-13,21H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyRGYHBSOZTZLILD-ZWOKBUDYSA-N
XLogP4.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.21
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-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 129283574) is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(CC3CCCC3)=C[C@@H]21.
What is the InChIKey of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is RGYHBSOZTZLILD-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-19(2,3)23-18(22)12-20(13-21)11-16-9-15(10-17(16)20)8-14-6-4-5-7-14/h10,14,16-17H,4-9,11-13,21H2,1-3H3/t16-,17-,20-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 319.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclopentylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 129283574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).