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

C13H14FNO3 — CID 54485156

IUPACmethyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CN1C(=O)c1ccccc1
InChIInChI=1S/C13H14FNO3/c1-18-13(17)11-7-10(14)8-15(11)12(16)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyXRTYYSLNGXLJRF-QWRGUYRKSA-N
MW251.26 g/mol
LogP1.41
Rot. Bonds2

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

methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate (PubChem CID 54485156) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
PubChem CID54485156
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)CN1C(=O)c1ccccc1
InChIInChI=1S/C13H14FNO3/c1-18-13(17)11-7-10(14)8-15(11)12(16)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyXRTYYSLNGXLJRF-QWRGUYRKSA-N
XLogP1.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456
methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
methyl 4-(2-fluorophenoxy)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 90620084
methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620295
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(2S,4R)-4-fluoro-1-(2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
CID 120965571
methyl 1-(4-ethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970845

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate (CID 54485156) is methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](F)CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is XRTYYSLNGXLJRF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-18-13(17)11-7-10(14)8-15(11)12(16)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate?
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 54485156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).