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

C19H29F2NO2 — CID 129283827

IUPACtert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(CC3CC(F)(F)C3)=C[C@@H]21
InChIInChI=1S/C19H29F2NO2/c1-17(2,3)24-16(23)10-18(11-22)9-14-5-12(6-15(14)18)4-13-7-19(20,21)8-13/h6,13-15H,4-5,7-11,22H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyLPLPOKBJCIXKDZ-MPGHIAIKSA-N
MW341.44 g/mol
LogP4.06
Rot. Bonds5

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

tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 129283827) has the molecular formula C19H29F2NO2 and a molecular weight of 341.44 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID129283827
Molecular FormulaC19H29F2NO2
Molecular Weight341.44 g/mol
Exact Mass341.22
IUPAC Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(CC3CC(F)(F)C3)=C[C@@H]21
InChIInChI=1S/C19H29F2NO2/c1-17(2,3)24-16(23)10-18(11-22)9-14-5-12(6-15(14)18)4-13-7-19(20,21)8-13/h6,13-15H,4-5,7-11,22H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyLPLPOKBJCIXKDZ-MPGHIAIKSA-N
XLogP4.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 129283827) is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(CC3CC(F)(F)C3)=C[C@@H]21.
What is the InChIKey of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is LPLPOKBJCIXKDZ-MPGHIAIKSA-N. The full InChI is InChI=1S/C19H29F2NO2/c1-17(2,3)24-16(23)10-18(11-22)9-14-5-12(6-15(14)18)4-13-7-19(20,21)8-13/h6,13-15H,4-5,7-11,22H2,1-3H3/t14-,15-,18-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 341.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-[(3,3-difluorocyclobutyl)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 129283827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).