(2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

C11H9BrClFN2O2 — CID 146142133

IUPAC(2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2F)N1
InChIInChI=1S/C11H9BrClFN2O2/c12-5-1-2-6(10(14)9(5)13)16-11(18)7-3-4-8(17)15-7/h1-2,7H,3-4H2,(H,15,17)(H,16,18)/t7-/m0/s1
InChIKeyUBPITLMZBNATMH-ZETCQYMHSA-N
MW335.56 g/mol
LogP2.46
Rot. Bonds2

About (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 146142133) has the molecular formula C11H9BrClFN2O2 and a molecular weight of 335.56 g/mol. Its IUPAC name is (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID146142133
Molecular FormulaC11H9BrClFN2O2
Molecular Weight335.56 g/mol
Exact Mass333.95
IUPAC Name(2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2F)N1
InChIInChI=1S/C11H9BrClFN2O2/c12-5-1-2-6(10(14)9(5)13)16-11(18)7-3-4-8(17)15-7/h1-2,7H,3-4H2,(H,15,17)(H,16,18)/t7-/m0/s1
InChIKeyUBPITLMZBNATMH-ZETCQYMHSA-N
XLogP2.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.56
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 146142133) is (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is O=C1CC[C@@H](C(=O)Nc2ccc(Br)c(Cl)c2F)N1.
What is the InChIKey of (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is UBPITLMZBNATMH-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H9BrClFN2O2/c12-5-1-2-6(10(14)9(5)13)16-11(18)7-3-4-8(17)15-7/h1-2,7H,3-4H2,(H,15,17)(H,16,18)/t7-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 335.56 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 146142133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).