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

C16H27NO2 — CID 66803950

IUPACtert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=C[C@H]2[C@@H](C1)C[C@]2(CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO2/c1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h7,12-13H,5-6,8-10,17H2,1-4H3/t12-,13-,16+/m0/s1
InChIKeyIZXVSXNNJJCZQI-HEHGZKQESA-N
MW265.40 g/mol
LogP3.04
Rot. Bonds4

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

tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 66803950) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID66803950
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nametert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=C[C@H]2[C@@H](C1)C[C@]2(CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO2/c1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h7,12-13H,5-6,8-10,17H2,1-4H3/t12-,13-,16+/m0/s1
InChIKeyIZXVSXNNJJCZQI-HEHGZKQESA-N
XLogP3.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.04
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,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 66803950) is tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is CCC1=C[C@H]2[C@@H](C1)C[C@]2(CN)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is IZXVSXNNJJCZQI-HEHGZKQESA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h7,12-13H,5-6,8-10,17H2,1-4H3/t12-,13-,16+/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1S,5R,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 265.40 g/mol, XLogP of 3.04, 4 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,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 66803950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).