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

C17H25NO4 — CID 118173770

IUPACtert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESC=CCC1=CC2C(C1)CC2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C17H25NO4/c1-5-6-12-7-13-9-17(11-18(20)21,14(13)8-12)10-15(19)22-16(2,3)4/h5,8,13-14H,1,6-7,9-11H2,2-4H3
InChIKeyHPEHOVSNCDKYDN-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.52
Rot. Bonds6

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

tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 118173770) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID118173770
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESC=CCC1=CC2C(C1)CC2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C17H25NO4/c1-5-6-12-7-13-9-17(11-18(20)21,14(13)8-12)10-15(19)22-16(2,3)4/h5,8,13-14H,1,6-7,9-11H2,2-4H3
InChIKeyHPEHOVSNCDKYDN-UHFFFAOYSA-N
XLogP3.52
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.52
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'}

Analyze tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 118173770) is tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is C=CCC1=CC2C(C1)CC2(CC(=O)OC(C)(C)C)C[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is HPEHOVSNCDKYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-6-12-7-13-9-17(11-18(20)21,14(13)8-12)10-15(19)22-16(2,3)4/h5,8,13-14H,1,6-7,9-11H2,2-4H3.
What are the key properties of tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 307.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 118173770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).