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

C13H13Cl2FN2O2 — CID 67461391

IUPAC(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C13H13Cl2FN2O2/c1-18-9(4-5-10(18)19)13(20)17-6-7-2-3-8(16)12(15)11(7)14/h2-3,9H,4-6H2,1H3,(H,17,20)/t9-/m0/s1
InChIKeyMFKKVRGGBPFEBO-VIFPVBQESA-N
MW319.16 g/mol
LogP2.37
Rot. Bonds3

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

(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 67461391) has the molecular formula C13H13Cl2FN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID67461391
Molecular FormulaC13H13Cl2FN2O2
Molecular Weight319.16 g/mol
Exact Mass318.03
IUPAC Name(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCN1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C13H13Cl2FN2O2/c1-18-9(4-5-10(18)19)13(20)17-6-7-2-3-8(16)12(15)11(7)14/h2-3,9H,4-6H2,1H3,(H,17,20)/t9-/m0/s1
InChIKeyMFKKVRGGBPFEBO-VIFPVBQESA-N
XLogP2.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.37
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-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 67461391) is (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is CN1C(=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-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MFKKVRGGBPFEBO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13Cl2FN2O2/c1-18-9(4-5-10(18)19)13(20)17-6-7-2-3-8(16)12(15)11(7)14/h2-3,9H,4-6H2,1H3,(H,17,20)/t9-/m0/s1.
What are the key properties of (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 319.16 g/mol, XLogP of 2.37, 3 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-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67461391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).