1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate

C14H22FNO4 — CID 178101464

IUPAC1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)/C(=C\F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-6-19-11(17)14(5)10(9-15)7-8-16(14)12(18)20-13(2,3)4/h9H,6-8H2,1-5H3/b10-9-/t14-/m1/s1
InChIKeyMIXMRUKUHUZFIZ-CFYYFVFUSA-N
MW287.33 g/mol
LogP2.80
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 178101464) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate
PubChem CID178101464
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)/C(=C\F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-6-19-11(17)14(5)10(9-15)7-8-16(14)12(18)20-13(2,3)4/h9H,6-8H2,1-5H3/b10-9-/t14-/m1/s1
InChIKeyMIXMRUKUHUZFIZ-CFYYFVFUSA-N
XLogP2.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate (CID 178101464) is 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@]1(C)/C(=C\F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is MIXMRUKUHUZFIZ-CFYYFVFUSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-6-19-11(17)14(5)10(9-15)7-8-16(14)12(18)20-13(2,3)4/h9H,6-8H2,1-5H3/b10-9-/t14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,3Z)-3-(fluoromethylidene)-2-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 178101464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).