(2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide

C14H16BrFN2O2 — CID 97211900

IUPAC(2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESC[C@@H](Cc1ccc(Br)cc1F)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H16BrFN2O2/c1-8(6-9-2-3-10(15)7-11(9)16)17-14(20)12-4-5-13(19)18-12/h2-3,7-8,12H,4-6H2,1H3,(H,17,20)(H,18,19)/t8-,12-/m0/s1
InChIKeyAFKGYYKJVULYCM-UFBFGSQYSA-N
MW343.20 g/mol
LogP1.91
Rot. Bonds4

About (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 97211900) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID97211900
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name(2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESC[C@@H](Cc1ccc(Br)cc1F)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H16BrFN2O2/c1-8(6-9-2-3-10(15)7-11(9)16)17-14(20)12-4-5-13(19)18-12/h2-3,7-8,12H,4-6H2,1H3,(H,17,20)(H,18,19)/t8-,12-/m0/s1
InChIKeyAFKGYYKJVULYCM-UFBFGSQYSA-N
XLogP1.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 97211900) is (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide is C[C@@H](Cc1ccc(Br)cc1F)NC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is AFKGYYKJVULYCM-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-8(6-9-2-3-10(15)7-11(9)16)17-14(20)12-4-5-13(19)18-12/h2-3,7-8,12H,4-6H2,1H3,(H,17,20)(H,18,19)/t8-,12-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 343.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 97211900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).