tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate

C20H26FNO3 — CID 67490946

IUPACtert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate
SMILESC[C@H](c1ccccc1)N1CC2(C(=O)OC(C)(C)C)CCC[C@]2(F)C1=O
InChIInChI=1S/C20H26FNO3/c1-14(15-9-6-5-7-10-15)22-13-19(17(24)25-18(2,3)4)11-8-12-20(19,21)16(22)23/h5-7,9-10,14H,8,11-13H2,1-4H3/t14-,19?,20+/m1/s1
InChIKeyXVRFYDVBLLGGDL-XKCBZBSRSA-N
MW347.43 g/mol
LogP3.81
Rot. Bonds3

About tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate

tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate (PubChem CID 67490946) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate
PubChem CID67490946
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Nametert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate
SMILESC[C@H](c1ccccc1)N1CC2(C(=O)OC(C)(C)C)CCC[C@]2(F)C1=O
InChIInChI=1S/C20H26FNO3/c1-14(15-9-6-5-7-10-15)22-13-19(17(24)25-18(2,3)4)11-8-12-20(19,21)16(22)23/h5-7,9-10,14H,8,11-13H2,1-4H3/t14-,19?,20+/m1/s1
InChIKeyXVRFYDVBLLGGDL-XKCBZBSRSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate?
The IUPAC name of tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate (CID 67490946) is tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate.
What is the SMILES notation for tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate?
The canonical SMILES for tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate is C[C@H](c1ccccc1)N1CC2(C(=O)OC(C)(C)C)CCC[C@]2(F)C1=O.
What is the InChIKey of tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate?
The InChIKey is XVRFYDVBLLGGDL-XKCBZBSRSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-14(15-9-6-5-7-10-15)22-13-19(17(24)25-18(2,3)4)11-8-12-20(19,21)16(22)23/h5-7,9-10,14H,8,11-13H2,1-4H3/t14-,19?,20+/m1/s1.
What are the key properties of tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate?
tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate has a molecular weight of 347.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR)-3a-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrrole-6a-carboxylate is sourced from PubChem (CID 67490946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).