tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate

C14H24FNO4 — CID 155892829

IUPACtert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CCC1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24FNO4/c1-5-19-12(17)7-6-11-8-10(15)9-16(11)13(18)20-14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyMJVRYYFXJFHJEX-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 155892829) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID155892829
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Nametert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CCC1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24FNO4/c1-5-19-12(17)7-6-11-8-10(15)9-16(11)13(18)20-14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyMJVRYYFXJFHJEX-UHFFFAOYSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-((2S)-1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)propanoic acid
CID 10824137
3-[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]propanoic acid
CID 95732442
diethyl 2-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]propanedioate
CID 166440740
tert-Butyl 2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10801136
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 15102601
Tert-butyl 2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 58574582
tert-Butyl (2R,4R)-2-(3-ethoxy-3-oxopropyl)-4-hydroxypyrrolidine-1-carboxylate
CID 67269775
1-[(1,1-Dimethylethoxy)carbonyl]-2-pyrrolidinebutanoic acid ethyl ester
CID 142698833
Tert-butyl 2-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]pyrrolidine-1-carboxylate
CID 20281523
2-(2'-Ethoxycarbonyl-2'-fluoroacetyl)-N-t-butoxycarbonylpyrrolidine
CID 20281533
tert-butyl (2R,4S)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 46840516
tert-butyl (2R,4R)-4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 67567373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate (CID 155892829) is tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate is CCOC(=O)CCC1CC(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is MJVRYYFXJFHJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-5-19-12(17)7-6-11-8-10(15)9-16(11)13(18)20-14(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 2.68, 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-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 155892829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).