tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate

C12H21FN2O4 — CID 170994765

IUPACtert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOCNC(=O)C1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21FN2O4/c1-11(2,3)19-10(17)15-6-5-12(13,7-15)9(16)14-8-18-4/h5-8H2,1-4H3,(H,14,16)
InChIKeyICZBWAYLULKQSC-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.06
Rot. Bonds3

About tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 170994765) has the molecular formula C12H21FN2O4 and a molecular weight of 276.31 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID170994765
Molecular FormulaC12H21FN2O4
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Nametert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCOCNC(=O)C1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21FN2O4/c1-11(2,3)19-10(17)15-6-5-12(13,7-15)9(16)14-8-18-4/h5-8H2,1-4H3,(H,14,16)
InChIKeyICZBWAYLULKQSC-UHFFFAOYSA-N
XLogP1.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate (CID 170994765) is tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate is COCNC(=O)C1(F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is ICZBWAYLULKQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O4/c1-11(2,3)19-10(17)15-6-5-12(13,7-15)9(16)14-8-18-4/h5-8H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-(methoxymethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170994765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).