[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C19H20FN3O4 — CID 133351466

IUPAC[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCC(O)c2ccccc2F)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C19H20FN3O4/c20-16-6-2-1-5-14(16)18(24)12-21-13-7-8-17(23(26)27)15(11-13)19(25)22-9-3-4-10-22/h1-2,5-8,11,18,21,24H,3-4,9-10,12H2
InChIKeyTWWZTCFTQVEUNU-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.12
Rot. Bonds6

About [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133351466) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133351466
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(NCC(O)c2ccccc2F)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C19H20FN3O4/c20-16-6-2-1-5-14(16)18(24)12-21-13-7-8-17(23(26)27)15(11-13)19(25)22-9-3-4-10-22/h1-2,5-8,11,18,21,24H,3-4,9-10,12H2
InChIKeyTWWZTCFTQVEUNU-UHFFFAOYSA-N
XLogP3.12
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55883877
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 133439744
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 75390360
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122049615
[5-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133287037
[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133378519
[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133406117

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133351466) is [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(NCC(O)c2ccccc2F)ccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is TWWZTCFTQVEUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c20-16-6-2-1-5-14(16)18(24)12-21-13-7-8-17(23(26)27)15(11-13)19(25)22-9-3-4-10-22/h1-2,5-8,11,18,21,24H,3-4,9-10,12H2.
What are the key properties of [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 373.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133351466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).