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

C15H17Cl2FN2O2 — CID 67460197

IUPAC(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C15H17Cl2FN2O2/c1-8(2)20-11(5-6-12(20)21)15(22)19-7-9-3-4-10(18)14(17)13(9)16/h3-4,8,11H,5-7H2,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyNOOOOMVCOLXGJB-NSHDSACASA-N
MW347.22 g/mol
LogP3.15
Rot. Bonds4

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

(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 67460197) has the molecular formula C15H17Cl2FN2O2 and a molecular weight of 347.22 g/mol. Its IUPAC name is (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID67460197
Molecular FormulaC15H17Cl2FN2O2
Molecular Weight347.22 g/mol
Exact Mass346.07
IUPAC Name(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C15H17Cl2FN2O2/c1-8(2)20-11(5-6-12(20)21)15(22)19-7-9-3-4-10(18)14(17)13(9)16/h3-4,8,11H,5-7H2,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyNOOOOMVCOLXGJB-NSHDSACASA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.15
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]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide (CID 67460197) is (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide is CC(C)N1C(=O)CC[C@H]1C(=O)NCc1ccc(F)c(Cl)c1Cl.
What is the InChIKey of (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is NOOOOMVCOLXGJB-NSHDSACASA-N. The full InChI is InChI=1S/C15H17Cl2FN2O2/c1-8(2)20-11(5-6-12(20)21)15(22)19-7-9-3-4-10(18)14(17)13(9)16/h3-4,8,11H,5-7H2,1-2H3,(H,19,22)/t11-/m0/s1.
What are the key properties of (2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
(2S)-N-[(2,3-dichloro-4-fluorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 347.22 g/mol, XLogP of 3.15, 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]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67460197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).