methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate

C13H16FNO2 — CID 71247172

IUPACmethyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16FNO2/c1-17-12(16)13(14)7-8-15(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyUQMVXIDFYRQQIS-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.77
Rot. Bonds3

About methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate

methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate (PubChem CID 71247172) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate
PubChem CID71247172
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C13H16FNO2/c1-17-12(16)13(14)7-8-15(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyUQMVXIDFYRQQIS-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate (CID 71247172) is methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate is COC(=O)C1(F)CCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate?
The InChIKey is UQMVXIDFYRQQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-12(16)13(14)7-8-15(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate?
methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate is sourced from PubChem (CID 71247172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).