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

C20H26FNO3 — CID 67491057

IUPACtert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
SMILESC[C@H](c1ccccc1)N1CC2(C(=O)OC(C)(C)C)CC(F)C[C@H]2C1=O
InChIInChI=1S/C20H26FNO3/c1-13(14-8-6-5-7-9-14)22-12-20(18(24)25-19(2,3)4)11-15(21)10-16(20)17(22)23/h5-9,13,15-16H,10-12H2,1-4H3/t13-,15?,16+,20?/m1/s1
InChIKeyUXVAJUVELGUAOH-MGIDEDSVSA-N
MW347.43 g/mol
LogP3.67
Rot. Bonds3

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

tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate (PubChem CID 67491057) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
PubChem CID67491057
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Nametert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
SMILESC[C@H](c1ccccc1)N1CC2(C(=O)OC(C)(C)C)CC(F)C[C@H]2C1=O
InChIInChI=1S/C20H26FNO3/c1-13(14-8-6-5-7-9-14)22-12-20(18(24)25-19(2,3)4)11-15(21)10-16(20)17(22)23/h5-9,13,15-16H,10-12H2,1-4H3/t13-,15?,16+,20?/m1/s1
InChIKeyUXVAJUVELGUAOH-MGIDEDSVSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
The IUPAC name of tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate (CID 67491057) is tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate.
What is the SMILES notation for tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
The canonical SMILES for tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate is C[C@H](c1ccccc1)N1CC2(C(=O)OC(C)(C)C)CC(F)C[C@H]2C1=O.
What is the InChIKey of tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
The InChIKey is UXVAJUVELGUAOH-MGIDEDSVSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-13(14-8-6-5-7-9-14)22-12-20(18(24)25-19(2,3)4)11-15(21)10-16(20)17(22)23/h5-9,13,15-16H,10-12H2,1-4H3/t13-,15?,16+,20?/m1/s1.
What are the key properties of tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate?
tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate has a molecular weight of 347.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR)-5-fluoro-3-oxo-2-[(1R)-1-phenylethyl]-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylate is sourced from PubChem (CID 67491057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).