benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate

C23H28FNO2 — CID 138716646

IUPACbenzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate
SMILESCCC(CC)(C(=O)OCc1ccccc1)[C@H]1CC[C@@H](c2cccc(F)c2)N1
InChIInChI=1S/C23H28FNO2/c1-3-23(4-2,22(26)27-16-17-9-6-5-7-10-17)21-14-13-20(25-21)18-11-8-12-19(24)15-18/h5-12,15,20-21,25H,3-4,13-14,16H2,1-2H3/t20-,21+/m0/s1
InChIKeyCGLUFELVZLKCHF-LEWJYISDSA-N
MW369.48 g/mol
LogP5.17
Rot. Bonds7

About benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate

benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate (PubChem CID 138716646) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate.

Molecular Properties

Compound Namebenzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate
PubChem CID138716646
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Namebenzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate
SMILESCCC(CC)(C(=O)OCc1ccccc1)[C@H]1CC[C@@H](c2cccc(F)c2)N1
InChIInChI=1S/C23H28FNO2/c1-3-23(4-2,22(26)27-16-17-9-6-5-7-10-17)21-14-13-20(25-21)18-11-8-12-19(24)15-18/h5-12,15,20-21,25H,3-4,13-14,16H2,1-2H3/t20-,21+/m0/s1
InChIKeyCGLUFELVZLKCHF-LEWJYISDSA-N
XLogP5.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate?
The IUPAC name of benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate (CID 138716646) is benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate.
What is the SMILES notation for benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate?
The canonical SMILES for benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate is CCC(CC)(C(=O)OCc1ccccc1)[C@H]1CC[C@@H](c2cccc(F)c2)N1.
What is the InChIKey of benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate?
The InChIKey is CGLUFELVZLKCHF-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-3-23(4-2,22(26)27-16-17-9-6-5-7-10-17)21-14-13-20(25-21)18-11-8-12-19(24)15-18/h5-12,15,20-21,25H,3-4,13-14,16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate?
benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate has a molecular weight of 369.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)pyrrolidin-2-yl]butanoate is sourced from PubChem (CID 138716646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).