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

C32H52N2O6 — CID 159869289

IUPACtert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=CC2C(C1)CC2(CC(=O)OC(C)(C)C)C[N+](=O)[O-].CCC1=CC2C(C1)CC2(CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4.C16H27NO2/c1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4;1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h7,12-13H,5-6,8-10H2,1-4H3;7,12-13H,5-6,8-10,17H2,1-4H3
InChIKeyNSDAMFAXCLWUIT-UHFFFAOYSA-N
MW560.78 g/mol
LogP6.40
Rot. Bonds9

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

tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 159869289) has the molecular formula C32H52N2O6 and a molecular weight of 560.78 g/mol. Its IUPAC name is tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID159869289
Molecular FormulaC32H52N2O6
Molecular Weight560.78 g/mol
Exact Mass560.38
IUPAC Nametert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=CC2C(C1)CC2(CC(=O)OC(C)(C)C)C[N+](=O)[O-].CCC1=CC2C(C1)CC2(CN)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4.C16H27NO2/c1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4;1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h7,12-13H,5-6,8-10H2,1-4H3;7,12-13H,5-6,8-10,17H2,1-4H3
InChIKeyNSDAMFAXCLWUIT-UHFFFAOYSA-N
XLogP6.40
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-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
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
Tert-butyl [3-methyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 66803697
Tert-butyl[(1r,5s,6s)-3-methyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 90684651
tert-butyl 2-[(1R,5S,6S)-3-ethenyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 90874093
Tert-butyl[(1s,5r,6r)-3-methyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl]acetate
CID 90884493
tert-butyl 2-((1R,5S,6S)-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-yl)acetate
CID 91092873
tert-butyl 2-[(1S,5R,6S)-2-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 91524495
Tert-butyl 2-[6-(nitromethyl)-3-prop-2-enyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 118173770

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 159869289) is tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CCC1=CC2C(C1)CC2(CC(=O)OC(C)(C)C)C[N+](=O)[O-].CCC1=CC2C(C1)CC2(CN)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is NSDAMFAXCLWUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4.C16H27NO2/c1-5-11-6-12-8-16(10-17(19)20,13(12)7-11)9-14(18)21-15(2,3)4;1-5-11-6-12-8-16(10-17,13(12)7-11)9-14(18)19-15(2,3)4/h7,12-13H,5-6,8-10H2,1-4H3;7,12-13H,5-6,8-10,17H2,1-4H3.
What are the key properties of tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 560.78 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;tert-butyl 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 159869289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).