1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate

C17H24F4N2O5 — CID 166454705

IUPAC1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)N2CC(F)(F)C(F)(F)C2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24F4N2O5/c1-14(2,3)28-13(26)22-7-5-15(6-8-22,12(25)27-4)11(24)23-9-16(18,19)17(20,21)10-23/h5-10H2,1-4H3
InChIKeyQVNHBTHVQYQCQE-UHFFFAOYSA-N
MW412.38 g/mol
LogP2.29
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate (PubChem CID 166454705) has the molecular formula C17H24F4N2O5 and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate
PubChem CID166454705
Molecular FormulaC17H24F4N2O5
Molecular Weight412.38 g/mol
Exact Mass412.16
IUPAC Name1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)N2CC(F)(F)C(F)(F)C2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24F4N2O5/c1-14(2,3)28-13(26)22-7-5-15(6-8-22,12(25)27-4)11(24)23-9-16(18,19)17(20,21)10-23/h5-10H2,1-4H3
InChIKeyQVNHBTHVQYQCQE-UHFFFAOYSA-N
XLogP2.29
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate (CID 166454705) is 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate is COC(=O)C1(C(=O)N2CC(F)(F)C(F)(F)C2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate?
The InChIKey is QVNHBTHVQYQCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4N2O5/c1-14(2,3)28-13(26)22-7-5-15(6-8-22,12(25)27-4)11(24)23-9-16(18,19)17(20,21)10-23/h5-10H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate has a molecular weight of 412.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 166454705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).