tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate

C20H22F2N2O4 — CID 90328130

IUPACtert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C[C@@H](CC2(F)F)[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22F2N2O4/c1-19(2,3)28-18(27)24-14(11-8-15(24)20(21,22)9-11)10-23-16(25)12-6-4-5-7-13(12)17(23)26/h4-7,11,14-15H,8-10H2,1-3H3/t11-,14+,15?/m0/s1
InChIKeyVSDMYXPWCOZAAE-NFCBODTESA-N
MW392.40 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90328130) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90328130
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Nametert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C[C@@H](CC2(F)F)[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H22F2N2O4/c1-19(2,3)28-18(27)24-14(11-8-15(24)20(21,22)9-11)10-23-16(25)12-6-4-5-7-13(12)17(23)26/h4-7,11,14-15H,8-10H2,1-3H3/t11-,14+,15?/m0/s1
InChIKeyVSDMYXPWCOZAAE-NFCBODTESA-N
XLogP3.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90328130) is tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2C[C@@H](CC2(F)F)[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VSDMYXPWCOZAAE-NFCBODTESA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-19(2,3)28-18(27)24-14(11-8-15(24)20(21,22)9-11)10-23-16(25)12-6-4-5-7-13(12)17(23)26/h4-7,11,14-15H,8-10H2,1-3H3/t11-,14+,15?/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90328130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).