tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate

C15H23NO4 — CID 140554288

IUPACtert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC1=CC[C@H]2C[C@](CC(=O)OC(C)(C)C)(C[N+](=O)[O-])[C@@H]12
InChIInChI=1S/C15H23NO4/c1-10-5-6-11-7-15(13(10)11,9-16(18)19)8-12(17)20-14(2,3)4/h5,11,13H,6-9H2,1-4H3/t11-,13-,15-/m0/s1
InChIKeyNYHNAWPHRCJAFB-WHOFXGATSA-N
MW281.35 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate

tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 140554288) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID140554288
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nametert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC1=CC[C@H]2C[C@](CC(=O)OC(C)(C)C)(C[N+](=O)[O-])[C@@H]12
InChIInChI=1S/C15H23NO4/c1-10-5-6-11-7-15(13(10)11,9-16(18)19)8-12(17)20-14(2,3)4/h5,11,13H,6-9H2,1-4H3/t11-,13-,15-/m0/s1
InChIKeyNYHNAWPHRCJAFB-WHOFXGATSA-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-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-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

Related Compounds

2-[(1S,5S,6R)-6-(aminomethyl)-4-methyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67201006
2-[(1R,5S,6S)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617824
[1-[(1S,5R,6R)-3,4-dimethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
CID 172713553
2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617359
2-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 18185814
tert-butyl 2-[(1S,5R,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 90812757
ethyl 2-[3-fluoro-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetate
CID 129283586
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
CID 54579184
tert-butyl 2-[(1R,2S,6R)-2-(nitromethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetate
CID 167169052
tert-butyl 2-[(1S,5R,6R)-3-ethyl-6-[(hydroxyamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554292
[1-[(1R,5R,6R)-3-(methoxymethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-2-methylpropan-2-yl] acetate
CID 151771914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 140554288) is tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC1=CC[C@H]2C[C@](CC(=O)OC(C)(C)C)(C[N+](=O)[O-])[C@@H]12.
What is the InChIKey of tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is NYHNAWPHRCJAFB-WHOFXGATSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10-5-6-11-7-15(13(10)11,9-16(18)19)8-12(17)20-14(2,3)4/h5,11,13H,6-9H2,1-4H3/t11-,13-,15-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1S,5R,6R)-4-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-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 140554288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).