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

C15H23NO4 — CID 90684651

IUPACtert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C15H23NO4/c1-10-5-11-7-15(9-16(18)19,12(11)6-10)8-13(17)20-14(2,3)4/h6,11-12H,5,7-9H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyHTALJBRKVYWYKL-LALPHHSUSA-N
MW281.35 g/mol
LogP2.97
Rot. Bonds4

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

tert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 90684651) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID90684651
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nametert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)OC(C)(C)C)C[N+](=O)[O-]
InChIInChI=1S/C15H23NO4/c1-10-5-11-7-15(9-16(18)19,12(11)6-10)8-13(17)20-14(2,3)4/h6,11-12H,5,7-9H2,1-4H3/t11-,12-,15-/m1/s1
InChIKeyHTALJBRKVYWYKL-LALPHHSUSA-N
XLogP2.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.97
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-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate with MolForge

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Related Compounds

tert-butyl [(1R*,5S*,6S*)-6-aminomethyl-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 59509754
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 90684651) is tert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is 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-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is HTALJBRKVYWYKL-LALPHHSUSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10-5-11-7-15(9-16(18)19,12(11)6-10)8-13(17)20-14(2,3)4/h6,11-12H,5,7-9H2,1-4H3/t11-,12-,15-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1R,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 281.35 g/mol, XLogP of 2.97, 4 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-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 90684651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).