tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate

C10H18FNO3 — CID 141455162

IUPACtert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1CCN(C(=O)OC(C)(C)C)C1F
InChIInChI=1S/C10H18FNO3/c1-10(2,3)15-9(13)12-6-5-7(14-4)8(12)11/h7-8H,5-6H2,1-4H3
InChIKeyMYJCRHWIYVETOI-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.94
Rot. Bonds1

About tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate

tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate (PubChem CID 141455162) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate
PubChem CID141455162
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Nametert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate
SMILESCOC1CCN(C(=O)OC(C)(C)C)C1F
InChIInChI=1S/C10H18FNO3/c1-10(2,3)15-9(13)12-6-5-7(14-4)8(12)11/h7-8H,5-6H2,1-4H3
InChIKeyMYJCRHWIYVETOI-UHFFFAOYSA-N
XLogP1.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-methoxy-2-methylpyrrolidine-1-carboxylate
CID 166870611
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2R)-2-methoxypyrrolidine-1-carboxylate;methanol
CID 66592390
tert-butyl 2-methoxypiperidine-1-carboxylate
CID 11424460
tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
CID 25001209
tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778742

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate (CID 141455162) is tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate is COC1CCN(C(=O)OC(C)(C)C)C1F.
What is the InChIKey of tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is MYJCRHWIYVETOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO3/c1-10(2,3)15-9(13)12-6-5-7(14-4)8(12)11/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate?
tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 219.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 141455162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).