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

C12H18FNO3 — CID 167431590

IUPACtert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(=O)[C@H](F)[C@H]2C1
InChIInChI=1S/C12H18FNO3/c1-12(2,3)17-11(16)14-5-7-4-9(15)10(13)8(7)6-14/h7-8,10H,4-6H2,1-3H3/t7-,8+,10-/m1/s1
InChIKeyBWBWWYQFNPWREG-KHQFGBGNSA-N
MW243.28 g/mol
LogP1.78
Rot. Bonds

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

tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 167431590) has the molecular formula C12H18FNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID167431590
Molecular FormulaC12H18FNO3
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC Nametert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(=O)[C@H](F)[C@H]2C1
InChIInChI=1S/C12H18FNO3/c1-12(2,3)17-11(16)14-5-7-4-9(15)10(13)8(7)6-14/h7-8,10H,4-6H2,1-3H3/t7-,8+,10-/m1/s1
InChIKeyBWBWWYQFNPWREG-KHQFGBGNSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 165340882
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl (1S,5R,6S)-6-amino-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 97110869
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 167431590) is tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(=O)[C@H](F)[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is BWBWWYQFNPWREG-KHQFGBGNSA-N. The full InChI is InChI=1S/C12H18FNO3/c1-12(2,3)17-11(16)14-5-7-4-9(15)10(13)8(7)6-14/h7-8,10H,4-6H2,1-3H3/t7-,8+,10-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 167431590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).