tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C14H22FNO3 — CID 87463291

IUPACtert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C(=O)CF)CC2C1
InChIInChI=1S/C14H22FNO3/c1-14(2,3)19-13(18)16-7-10-4-9(12(17)6-15)5-11(10)8-16/h9-11H,4-8H2,1-3H3
InChIKeyOEJIQHHJDOWYQO-UHFFFAOYSA-N
MW271.33 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 87463291) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID87463291
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Nametert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C(=O)CF)CC2C1
InChIInChI=1S/C14H22FNO3/c1-14(2,3)19-13(18)16-7-10-4-9(12(17)6-15)5-11(10)8-16/h9-11H,4-8H2,1-3H3
InChIKeyOEJIQHHJDOWYQO-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 87463291) is tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C(=O)CF)CC2C1.
What is the InChIKey of tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is OEJIQHHJDOWYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-14(2,3)19-13(18)16-7-10-4-9(12(17)6-15)5-11(10)8-16/h9-11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 271.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-fluoroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 87463291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).