7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

C19H24FNO4 — CID 10593929

IUPAC7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@]12CC[C@H]([C@@H](F)C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H24FNO4/c1-18(2,3)25-16(22)19-10-9-15(14(20)11-19)21(19)17(23)24-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,19-/m0/s1
InChIKeyNVPOZBRTXHUEQU-KHYOSLBOSA-N
MW349.40 g/mol
LogP3.61
Rot. Bonds3

About 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (PubChem CID 10593929) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
PubChem CID10593929
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@]12CC[C@H]([C@@H](F)C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H24FNO4/c1-18(2,3)25-16(22)19-10-9-15(14(20)11-19)21(19)17(23)24-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,19-/m0/s1
InChIKeyNVPOZBRTXHUEQU-KHYOSLBOSA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The IUPAC name of 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (CID 10593929) is 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The canonical SMILES for 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is CC(C)(C)OC(=O)[C@]12CC[C@H]([C@@H](F)C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The InChIKey is NVPOZBRTXHUEQU-KHYOSLBOSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-18(2,3)25-16(22)19-10-9-15(14(20)11-19)21(19)17(23)24-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,19-/m0/s1.
What are the key properties of 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate has a molecular weight of 349.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 1-O-tert-butyl (1S,3S,4R)-3-fluoro-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is sourced from PubChem (CID 10593929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).