(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide

C14H15Cl2FN2O2 — CID 67460764

IUPAC(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C14H15Cl2FN2O2/c1-2-19-10(5-6-11(19)20)14(21)18-7-8-3-4-9(17)13(16)12(8)15/h3-4,10H,2,5-7H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyQVOYKSNKGDRKRI-JTQLQIEISA-N
MW333.19 g/mol
LogP2.76
Rot. Bonds4

About (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 67460764) has the molecular formula C14H15Cl2FN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID67460764
Molecular FormulaC14H15Cl2FN2O2
Molecular Weight333.19 g/mol
Exact Mass332.05
IUPAC Name(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C14H15Cl2FN2O2/c1-2-19-10(5-6-11(19)20)14(21)18-7-8-3-4-9(17)13(16)12(8)15/h3-4,10H,2,5-7H2,1H3,(H,18,21)/t10-/m0/s1
InChIKeyQVOYKSNKGDRKRI-JTQLQIEISA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide (CID 67460764) is (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide is CCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1Cl.
What is the InChIKey of (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is QVOYKSNKGDRKRI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15Cl2FN2O2/c1-2-19-10(5-6-11(19)20)14(21)18-7-8-3-4-9(17)13(16)12(8)15/h3-4,10H,2,5-7H2,1H3,(H,18,21)/t10-/m0/s1.
What are the key properties of (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 333.19 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67460764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).