3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

C24H32FNO4 — CID 175735945

IUPAC3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@@H](F)[C@H]2CC2CC2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H32FNO4/c1-24(2,3)30-23(28)26-19-12-11-17(20(25)18(19)13-15-9-10-15)21(26)22(27)29-14-16-7-5-4-6-8-16/h4-8,15,17-21H,9-14H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyNFGOMAAXABSTIF-XDWAVFMPSA-N
MW417.52 g/mol
LogP4.88
Rot. Bonds5

About 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 175735945) has the molecular formula C24H32FNO4 and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID175735945
Molecular FormulaC24H32FNO4
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@@H](F)[C@H]2CC2CC2)[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H32FNO4/c1-24(2,3)30-23(28)26-19-12-11-17(20(25)18(19)13-15-9-10-15)21(26)22(27)29-14-16-7-5-4-6-8-16/h4-8,15,17-21H,9-14H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyNFGOMAAXABSTIF-XDWAVFMPSA-N
XLogP4.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (CID 175735945) is 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@@H](F)[C@H]2CC2CC2)[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is NFGOMAAXABSTIF-XDWAVFMPSA-N. The full InChI is InChI=1S/C24H32FNO4/c1-24(2,3)30-23(28)26-19-12-11-17(20(25)18(19)13-15-9-10-15)21(26)22(27)29-14-16-7-5-4-6-8-16/h4-8,15,17-21H,9-14H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 417.52 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 175735945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).