methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate

C13H16FNO2 — CID 118115667

IUPACmethyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CN1Cc1ccccc1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)12-7-11(14)9-15(12)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyRICJDAZEAFBQOH-RYUDHWBXSA-N
MW237.27 g/mol
LogP1.77
Rot. Bonds3

About methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate

methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate (PubChem CID 118115667) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
PubChem CID118115667
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CN1Cc1ccccc1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)12-7-11(14)9-15(12)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyRICJDAZEAFBQOH-RYUDHWBXSA-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 (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate (CID 118115667) is methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](F)CN1Cc1ccccc1.
What is the InChIKey of methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is RICJDAZEAFBQOH-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-13(16)12-7-11(14)9-15(12)8-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate?
methyl (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-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 (2S,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 118115667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).