tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate

C16H28FNO4 — CID 118102833

IUPACtert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)CCC1N(C(=O)OC(C)(C)C)CC(F)C1(C)C
InChIInChI=1S/C16H28FNO4/c1-7-21-13(19)9-8-12-16(5,6)11(17)10-18(12)14(20)22-15(2,3)4/h11-12H,7-10H2,1-6H3
InChIKeyOCPRGWNRCSJMMT-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate

tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 118102833) has the molecular formula C16H28FNO4 and a molecular weight of 317.40 g/mol. Its IUPAC name is tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID118102833
Molecular FormulaC16H28FNO4
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)CCC1N(C(=O)OC(C)(C)C)CC(F)C1(C)C
InChIInChI=1S/C16H28FNO4/c1-7-21-13(19)9-8-12-16(5,6)11(17)10-18(12)14(20)22-15(2,3)4/h11-12H,7-10H2,1-6H3
InChIKeyOCPRGWNRCSJMMT-UHFFFAOYSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate (CID 118102833) is tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate is CCOC(=O)CCC1N(C(=O)OC(C)(C)C)CC(F)C1(C)C.
What is the InChIKey of tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is OCPRGWNRCSJMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FNO4/c1-7-21-13(19)9-8-12-16(5,6)11(17)10-18(12)14(20)22-15(2,3)4/h11-12H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate?
tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 317.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoro-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118102833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).