tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate

C10H17ClFNO2 — CID 25001209

IUPACtert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)C1CCl
InChIInChI=1S/C10H17ClFNO2/c1-10(2,3)15-9(14)13-5-4-7(12)8(13)6-11/h7-8H,4-6H2,1-3H3
InChIKeyOGEJQRWGUFESPS-UHFFFAOYSA-N
MW237.70 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate

tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate (PubChem CID 25001209) has the molecular formula C10H17ClFNO2 and a molecular weight of 237.70 g/mol. Its IUPAC name is tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
PubChem CID25001209
Molecular FormulaC10H17ClFNO2
Molecular Weight237.70 g/mol
Exact Mass237.09
IUPAC Nametert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)C1CCl
InChIInChI=1S/C10H17ClFNO2/c1-10(2,3)15-9(14)13-5-4-7(12)8(13)6-11/h7-8H,4-6H2,1-3H3
InChIKeyOGEJQRWGUFESPS-UHFFFAOYSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632
2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 83488189
tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
CID 131021142
tert-butyl 2-(2-aminoethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 83487199
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 165458872
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate (CID 25001209) is tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)C1CCl.
What is the InChIKey of tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is OGEJQRWGUFESPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClFNO2/c1-10(2,3)15-9(14)13-5-4-7(12)8(13)6-11/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 237.70 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 25001209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).