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

C16H23NO4 — CID 90874093

IUPACtert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESC=CC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C16H23NO4/c1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4/h5,7,12-13H,1,6,8-10H2,2-4H3/t12-,13-,16-/m1/s1
InChIKeyCNOOTGPFAXEPGQ-XJKCOSOUSA-N
MW293.36 g/mol
LogP3.13
Rot. Bonds5

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

tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 90874093) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID90874093
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESC=CC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C16H23NO4/c1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4/h5,7,12-13H,1,6,8-10H2,2-4H3/t12-,13-,16-/m1/s1
InChIKeyCNOOTGPFAXEPGQ-XJKCOSOUSA-N
XLogP3.13
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1R,5S,6S)-3-ethenyl-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
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
2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
CID 49781616
2-[3-Ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 66696944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 90874093) is tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is C=CC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is CNOOTGPFAXEPGQ-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4/h5,7,12-13H,1,6,8-10H2,2-4H3/t12-,13-,16-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 293.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 90874093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).