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

C19H27F2NO4 — CID 129283825

IUPACtert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CC3CC(F)(F)C3)=C[C@H]21
InChIInChI=1S/C19H27F2NO4/c1-17(2,3)26-16(23)10-18(11-22(24)25)9-14-5-12(6-15(14)18)4-13-7-19(20,21)8-13/h6,13-15H,4-5,7-11H2,1-3H3/t14-,15-,18-/m1/s1
InChIKeyRTEJHBWXNMVWBX-IIDMSEBBSA-N
MW371.42 g/mol
LogP4.38
Rot. Bonds6

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

tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 129283825) has the molecular formula C19H27F2NO4 and a molecular weight of 371.42 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID129283825
Molecular FormulaC19H27F2NO4
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Nametert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CC3CC(F)(F)C3)=C[C@H]21
InChIInChI=1S/C19H27F2NO4/c1-17(2,3)26-16(23)10-18(11-22(24)25)9-14-5-12(6-15(14)18)4-13-7-19(20,21)8-13/h6,13-15H,4-5,7-11H2,1-3H3/t14-,15-,18-/m1/s1
InChIKeyRTEJHBWXNMVWBX-IIDMSEBBSA-N
XLogP4.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 129283825) is tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)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-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC(C)(C)OC(=O)C[C@@]1(C[N+](=O)[O-])C[C@H]2CC(CC3CC(F)(F)C3)=C[C@H]21.
What is the InChIKey of tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is RTEJHBWXNMVWBX-IIDMSEBBSA-N. The full InChI is InChI=1S/C19H27F2NO4/c1-17(2,3)26-16(23)10-18(11-22(24)25)9-14-5-12(6-15(14)18)4-13-7-19(20,21)8-13/h6,13-15H,4-5,7-11H2,1-3H3/t14-,15-,18-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1R,5S,6S)-3-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 371.42 g/mol, XLogP of 4.38, 6 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-[(3,3-difluorocyclobutyl)methyl]-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 129283825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).