[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate

C17H14BrF2NO3 — CID 59611322

IUPAC[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(F)(F)CN1)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H14BrF2NO3/c18-13-4-3-10-5-12(2-1-11(10)6-13)15(22)8-24-16(23)14-7-17(19,20)9-21-14/h1-6,14,21H,7-9H2/t14-/m0/s1
InChIKeyLNRLGNGEJRBIQY-AWEZNQCLSA-N
MW398.20 g/mol
LogP3.33
Rot. Bonds4

About [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate

[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 59611322) has the molecular formula C17H14BrF2NO3 and a molecular weight of 398.20 g/mol. Its IUPAC name is [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID59611322
Molecular FormulaC17H14BrF2NO3
Molecular Weight398.20 g/mol
Exact Mass397.01
IUPAC Name[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(F)(F)CN1)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C17H14BrF2NO3/c18-13-4-3-10-5-12(2-1-11(10)6-13)15(22)8-24-16(23)14-7-17(19,20)9-21-14/h1-6,14,21H,7-9H2/t14-/m0/s1
InChIKeyLNRLGNGEJRBIQY-AWEZNQCLSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate (CID 59611322) is [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CC(F)(F)CN1)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is LNRLGNGEJRBIQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14BrF2NO3/c18-13-4-3-10-5-12(2-1-11(10)6-13)15(22)8-24-16(23)14-7-17(19,20)9-21-14/h1-6,14,21H,7-9H2/t14-/m0/s1.
What are the key properties of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate?
[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 398.20 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 59611322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).