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

C16H20ClFN2O2 — CID 67461683

IUPAC(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C16H20ClFN2O2/c1-4-20-13(8-16(2,3)15(20)22)14(21)19-9-10-5-6-11(18)7-12(10)17/h5-7,13H,4,8-9H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyRHFHPYKJKBCDEJ-ZDUSSCGKSA-N
MW326.80 g/mol
LogP2.74
Rot. Bonds4

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

(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 67461683) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
PubChem CID67461683
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
SMILESCCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C16H20ClFN2O2/c1-4-20-13(8-16(2,3)15(20)22)14(21)19-9-10-5-6-11(18)7-12(10)17/h5-7,13H,4,8-9H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyRHFHPYKJKBCDEJ-ZDUSSCGKSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide (CID 67461683) is (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide is CCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is RHFHPYKJKBCDEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-4-20-13(8-16(2,3)15(20)22)14(21)19-9-10-5-6-11(18)7-12(10)17/h5-7,13H,4,8-9H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 326.80 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67461683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).