benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate

C13H15F2NO2 — CID 163225863

IUPACbenzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@](F)(CF)CN1
InChIInChI=1S/C13H15F2NO2/c14-8-13(15)6-11(16-9-13)12(17)18-7-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2/t11-,13-/m0/s1
InChIKeyKVXWBHUNHYGLOT-AAEUAGOBSA-N
MW255.26 g/mol
LogP1.77
Rot. Bonds4

About benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate

benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 163225863) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
PubChem CID163225863
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Namebenzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@](F)(CF)CN1
InChIInChI=1S/C13H15F2NO2/c14-8-13(15)6-11(16-9-13)12(17)18-7-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2/t11-,13-/m0/s1
InChIKeyKVXWBHUNHYGLOT-AAEUAGOBSA-N
XLogP1.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate (CID 163225863) is benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1C[C@](F)(CF)CN1.
What is the InChIKey of benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is KVXWBHUNHYGLOT-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-8-13(15)6-11(16-9-13)12(17)18-7-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2/t11-,13-/m0/s1.
What are the key properties of benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate?
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 255.26 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 163225863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).