dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate

C15H18FNO4 — CID 134243832

IUPACdimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C15H18FNO4/c1-20-14(18)11-7-13(15(19)21-2)17(9-11)8-10-3-5-12(16)6-4-10/h3-6,11,13H,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyYMRNGZBZCOONJL-AAEUAGOBSA-N
MW295.31 g/mol
LogP1.36
Rot. Bonds4

About dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate

dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate (PubChem CID 134243832) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate
PubChem CID134243832
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Namedimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C15H18FNO4/c1-20-14(18)11-7-13(15(19)21-2)17(9-11)8-10-3-5-12(16)6-4-10/h3-6,11,13H,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyYMRNGZBZCOONJL-AAEUAGOBSA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate (CID 134243832) is dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate?
The InChIKey is YMRNGZBZCOONJL-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-20-14(18)11-7-13(15(19)21-2)17(9-11)8-10-3-5-12(16)6-4-10/h3-6,11,13H,7-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate?
dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate has a molecular weight of 295.31 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 134243832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).