benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate

C17H22FNO4 — CID 67628425

IUPACbenzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@H]1[C@H](CF)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22FNO4/c1-2-22-16(20)10-15-14(11-18)8-9-19(15)17(21)23-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15-/m0/s1
InChIKeyOHOMXAJKMGOZTR-GJZGRUSLSA-N
MW323.36 g/mol
LogP2.94
Rot. Bonds6

About benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate

benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 67628425) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID67628425
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Namebenzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C[C@H]1[C@H](CF)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22FNO4/c1-2-22-16(20)10-15-14(11-18)8-9-19(15)17(21)23-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15-/m0/s1
InChIKeyOHOMXAJKMGOZTR-GJZGRUSLSA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate (CID 67628425) is benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate is CCOC(=O)C[C@H]1[C@H](CF)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is OHOMXAJKMGOZTR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-2-22-16(20)10-15-14(11-18)8-9-19(15)17(21)23-12-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67628425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).