[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C20H20FN3O5 — CID 9014197

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NCc1ccccc1F
InChIInChI=1S/C20H20FN3O5/c21-16-6-2-1-5-15(16)12-22-19(25)13-29-20(26)14-7-8-17(18(11-14)24(27)28)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,22,25)
InChIKeyNORNECWKNCYNOD-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.81
Rot. Bonds7

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 9014197) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID9014197
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NCc1ccccc1F
InChIInChI=1S/C20H20FN3O5/c21-16-6-2-1-5-15(16)12-22-19(25)13-29-20(26)14-7-8-17(18(11-14)24(27)28)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,22,25)
InChIKeyNORNECWKNCYNOD-UHFFFAOYSA-N
XLogP2.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014079
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014191
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-(3-acetylanilino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858041
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3339886

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 9014197) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NCc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is NORNECWKNCYNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5/c21-16-6-2-1-5-15(16)12-22-19(25)13-29-20(26)14-7-8-17(18(11-14)24(27)28)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,22,25).
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 401.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 9014197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).