ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate

C16H22FNO2 — CID 101156135

IUPACethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@@H]1[C@@H](F)CCN1Cc1ccccc1
InChIInChI=1S/C16H22FNO2/c1-3-20-16(19)12(2)15-14(17)9-10-18(15)11-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyNJEIYKCELVWXRV-AEGPPILISA-N
MW279.36 g/mol
LogP2.80
Rot. Bonds5

About ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate

ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate (PubChem CID 101156135) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate
PubChem CID101156135
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Nameethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@@H]1[C@@H](F)CCN1Cc1ccccc1
InChIInChI=1S/C16H22FNO2/c1-3-20-16(19)12(2)15-14(17)9-10-18(15)11-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyNJEIYKCELVWXRV-AEGPPILISA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548
(2R,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126557725
(2S,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126524305
ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 162385076
ethyl N-(1-benzylpiperidin-4-yl)-N-propylcarbamate
CID 19913772
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
ethyl (2S,3R)-4-benzyl-2-methylmorpholine-3-carboxylate
CID 86651574
(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide
CID 124604392
diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate (CID 101156135) is ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate is CCOC(=O)[C@@H](C)[C@@H]1[C@@H](F)CCN1Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate?
The InChIKey is NJEIYKCELVWXRV-AEGPPILISA-N. The full InChI is InChI=1S/C16H22FNO2/c1-3-20-16(19)12(2)15-14(17)9-10-18(15)11-13-7-5-4-6-8-13/h4-8,12,14-15H,3,9-11H2,1-2H3/t12-,14-,15+/m0/s1.
What are the key properties of ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate?
ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate has a molecular weight of 279.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate is sourced from PubChem (CID 101156135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).