tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate

C16H25NO4 — CID 66803796

IUPACtert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=CC2C(C1)CC2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C16H25NO4/c1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4/h7,12-13H,5-6,8-10H2,1-4H3
InChIKeyXDXBPKWCBOEZRT-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate

tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 66803796) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID66803796
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=CC2C(C1)CC2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C16H25NO4/c1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4/h7,12-13H,5-6,8-10H2,1-4H3
InChIKeyXDXBPKWCBOEZRT-UHFFFAOYSA-N
XLogP3.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 66803796) is tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CCC1=CC2C(C1)CC2(CC(=O)OC(C)(C)C)C[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is XDXBPKWCBOEZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4/h7,12-13H,5-6,8-10H2,1-4H3.
What are the key properties of tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 295.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 66803796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).