ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate

C13H16FNO2 — CID 131887910

IUPACethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](c2cccc(F)c2)N1
InChIInChI=1S/C13H16FNO2/c1-2-17-13(16)12-7-6-11(15-12)9-4-3-5-10(14)8-9/h3-5,8,11-12,15H,2,6-7H2,1H3/t11-,12+/m0/s1
InChIKeyZJJRVEFTBJTCJU-NWDGAFQWSA-N
MW237.27 g/mol
LogP2.18
Rot. Bonds3

About ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate

ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate (PubChem CID 131887910) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
PubChem CID131887910
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Nameethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](c2cccc(F)c2)N1
InChIInChI=1S/C13H16FNO2/c1-2-17-13(16)12-7-6-11(15-12)9-4-3-5-10(14)8-9/h3-5,8,11-12,15H,2,6-7H2,1H3/t11-,12+/m0/s1
InChIKeyZJJRVEFTBJTCJU-NWDGAFQWSA-N
XLogP2.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R,5R)-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 131868991
ethyl 5-[3-(5-propanoyloxypyrrolidin-2-yl)phenyl]pyrrolidine-2-carboxylate
CID 20741943
methyl (2R,6S)-6-(3-fluorophenyl)piperidine-2-carboxylate
CID 24770518
methyl 6-(3-fluorophenyl)piperidine-2-carboxylate
CID 117168179
ethyl (2S,5R)-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
CID 10776114
ethyl 2-(3-fluorophenyl)piperidine-3-carboxylate
CID 83855538
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]-N,N-dimethylbutanamide
CID 138716656
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate (CID 131887910) is ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CC[C@@H](c2cccc(F)c2)N1.
What is the InChIKey of ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is ZJJRVEFTBJTCJU-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-17-13(16)12-7-6-11(15-12)9-4-3-5-10(14)8-9/h3-5,8,11-12,15H,2,6-7H2,1H3/t11-,12+/m0/s1.
What are the key properties of ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate?
ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 131887910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).