2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

C14H14F3N3O4 — CID 96524018

IUPAC2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H14F3N3O4/c15-14(16,17)8-19-6-5-10(13(19)22)18-12(21)7-9-3-1-2-4-11(9)20(23)24/h1-4,10H,5-8H2,(H,18,21)/t10-/m0/s1
InChIKeyCUIBGZZTKOEGGX-JTQLQIEISA-N
MW345.28 g/mol
LogP1.42
Rot. Bonds5

About 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide

2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (PubChem CID 96524018) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
PubChem CID96524018
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C14H14F3N3O4/c15-14(16,17)8-19-6-5-10(13(19)22)18-12(21)7-9-3-1-2-4-11(9)20(23)24/h1-4,10H,5-8H2,(H,18,21)/t10-/m0/s1
InChIKeyCUIBGZZTKOEGGX-JTQLQIEISA-N
XLogP1.42
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-nitro-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
CID 71876538
(3S)-3-[[(2R,3R)-3-methyl-4-(2-nitrophenyl)butan-2-yl]amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 124861798
2-(2-cyanophenoxy)-N-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 96523980
N-[(2-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126967
2-(2-nitrophenyl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 60566297
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-2-(2-nitrophenyl)acetamide
CID 94795717
3-cyclopentyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 128853403
3-[(3-nitrophenyl)methylamino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75386188
2-[2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 119185101
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-nitrophenyl)acetamide
CID 976012
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(2-nitrophenyl)acetamide
CID 16606697
1-methyl-3-[2-(2-nitrophenyl)ethylamino]pyrrolidin-2-one
CID 103711175

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide (CID 96524018) is 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is O=C(Cc1ccccc1[N+](=O)[O-])N[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is CUIBGZZTKOEGGX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14F3N3O4/c15-14(16,17)8-19-6-5-10(13(19)22)18-12(21)7-9-3-1-2-4-11(9)20(23)24/h1-4,10H,5-8H2,(H,18,21)/t10-/m0/s1.
What are the key properties of 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide?
2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 345.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-N-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 96524018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).