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

C16H25NO4 — CID 91524495

IUPACtert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1C=C[C@@H]2[C@H]1C[C@@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C16H25NO4/c1-5-11-6-7-13-12(11)8-16(13,10-17(19)20)9-14(18)21-15(2,3)4/h6-7,11-13H,5,8-10H2,1-4H3/t11?,12-,13+,16+/m0/s1
InChIKeyWTLBXRXMRLHKQH-YVAZLZIHSA-N
MW295.38 g/mol
LogP3.21
Rot. Bonds5

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

tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 91524495) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID91524495
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1C=C[C@@H]2[C@H]1C[C@@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C16H25NO4/c1-5-11-6-7-13-12(11)8-16(13,10-17(19)20)9-14(18)21-15(2,3)4/h6-7,11-13H,5,8-10H2,1-4H3/t11?,12-,13+,16+/m0/s1
InChIKeyWTLBXRXMRLHKQH-YVAZLZIHSA-N
XLogP3.21
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 ≤ 53.21
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-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate with MolForge

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Related Compounds

Tert-butyl[3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 66803796
Tert-butyl[(1s,5r,6r)-6-(nitromethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 91219001
2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67197373
2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67197377
2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616025
2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616026
tert-butyl 2-[(1S,5R,6R)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 129283819
tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 129283825
Tert-butyl(+/-)-[(1r,5s,6s)-3-(2-fluoroethyl)-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 131728923
butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 151496556
methyl 2-[(1R,5S)-6-(nitromethyl)-3-(2,2,2-trifluoroethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 153524639
[1-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
CID 172708048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 91524495) is tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CCC1C=C[C@@H]2[C@H]1C[C@@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is WTLBXRXMRLHKQH-YVAZLZIHSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-11-6-7-13-12(11)8-16(13,10-17(19)20)9-14(18)21-15(2,3)4/h6-7,11-13H,5,8-10H2,1-4H3/t11?,12-,13+,16+/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 295.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 91524495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).