benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

C27H26FNO5 — CID 67157467

IUPACbenzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1[C@@H](OCc2ccccc2)CN(C(=O)OCc2ccccc2)[C@H]1CF)c1ccccc1
InChIInChI=1S/C27H26FNO5/c28-16-23-25(34-26(30)22-14-8-3-9-15-22)24(32-18-20-10-4-1-5-11-20)17-29(23)27(31)33-19-21-12-6-2-7-13-21/h1-15,23-25H,16-19H2/t23-,24-,25+/m0/s1
InChIKeyWSAJSGCYEFUROV-CCDWMCETSA-N
MW463.51 g/mol
LogP4.79
Rot. Bonds8

About benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 67157467) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID67157467
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Namebenzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESO=C(O[C@H]1[C@@H](OCc2ccccc2)CN(C(=O)OCc2ccccc2)[C@H]1CF)c1ccccc1
InChIInChI=1S/C27H26FNO5/c28-16-23-25(34-26(30)22-14-8-3-9-15-22)24(32-18-20-10-4-1-5-11-20)17-29(23)27(31)33-19-21-12-6-2-7-13-21/h1-15,23-25H,16-19H2/t23-,24-,25+/m0/s1
InChIKeyWSAJSGCYEFUROV-CCDWMCETSA-N
XLogP4.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (CID 67157467) is benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is O=C(O[C@H]1[C@@H](OCc2ccccc2)CN(C(=O)OCc2ccccc2)[C@H]1CF)c1ccccc1.
What is the InChIKey of benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is WSAJSGCYEFUROV-CCDWMCETSA-N. The full InChI is InChI=1S/C27H26FNO5/c28-16-23-25(34-26(30)22-14-8-3-9-15-22)24(32-18-20-10-4-1-5-11-20)17-29(23)27(31)33-19-21-12-6-2-7-13-21/h1-15,23-25H,16-19H2/t23-,24-,25+/m0/s1.
What are the key properties of benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4S)-3-benzoyloxy-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 67157467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).