tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C18H19F4NO4 — CID 146107768

IUPACtert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12COC[C@H]1CN(C(=O)c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C18H19F4NO4/c1-17(2,3)27-16(25)18-7-23(5-9(18)6-26-8-18)15(24)12-13(21)10(19)4-11(20)14(12)22/h4,9H,5-8H2,1-3H3/t9-,18-/m1/s1
InChIKeyNYNCHUFDTLDLEU-DYBLOJMWSA-N
MW389.35 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 146107768) has the molecular formula C18H19F4NO4 and a molecular weight of 389.35 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
PubChem CID146107768
Molecular FormulaC18H19F4NO4
Molecular Weight389.35 g/mol
Exact Mass389.13
IUPAC Nametert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12COC[C@H]1CN(C(=O)c1c(F)c(F)cc(F)c1F)C2
InChIInChI=1S/C18H19F4NO4/c1-17(2,3)27-16(25)18-7-23(5-9(18)6-26-8-18)15(24)12-13(21)10(19)4-11(20)14(12)22/h4,9H,5-8H2,1-3H3/t9-,18-/m1/s1
InChIKeyNYNCHUFDTLDLEU-DYBLOJMWSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 146107768) is tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is CC(C)(C)OC(=O)[C@]12COC[C@H]1CN(C(=O)c1c(F)c(F)cc(F)c1F)C2.
What is the InChIKey of tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is NYNCHUFDTLDLEU-DYBLOJMWSA-N. The full InChI is InChI=1S/C18H19F4NO4/c1-17(2,3)27-16(25)18-7-23(5-9(18)6-26-8-18)15(24)12-13(21)10(19)4-11(20)14(12)22/h4,9H,5-8H2,1-3H3/t9-,18-/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 389.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-5-(2,3,5,6-tetrafluorobenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 146107768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).