tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate

C9H14FNO3 — CID 45158916

IUPACtert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(F)C1
InChIInChI=1S/C9H14FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6H,4-5H2,1-3H3
InChIKeyHPHVNLXMQXEDFX-UHFFFAOYSA-N
MW203.21 g/mol
LogP1.14
Rot. Bonds

About tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate

tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate (PubChem CID 45158916) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
PubChem CID45158916
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Nametert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(F)C1
InChIInChI=1S/C9H14FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6H,4-5H2,1-3H3
InChIKeyHPHVNLXMQXEDFX-UHFFFAOYSA-N
XLogP1.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 125457407
tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 131111060
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
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tert-butyl 3-(2-hydroxypropan-2-yl)-5-oxopiperazine-1-carboxylate;ethane
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tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate
CID 162422265
tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
CID 124523417
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl (3aR,4R,6aS)-4-fluoro-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 167431590
tert-butyl 3-fluoro-4-(2-hydroxyethylidene)piperidine-1-carboxylate
CID 70879988
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate (CID 45158916) is tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C(F)C1.
What is the InChIKey of tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate?
The InChIKey is HPHVNLXMQXEDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO3/c1-9(2,3)14-8(13)11-4-6(10)7(12)5-11/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate has a molecular weight of 203.21 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 45158916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).