1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one

C17H21N3O4 — CID 99820787

IUPAC1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one
SMILESCC[C@@H](C(=O)N1CCCc2c1cccc2[N+](=O)[O-])N1CCCC1=O
InChIInChI=1S/C17H21N3O4/c1-2-13(18-10-5-9-16(18)21)17(22)19-11-4-6-12-14(19)7-3-8-15(12)20(23)24/h3,7-8,13H,2,4-6,9-11H2,1H3/t13-/m0/s1
InChIKeyNRCLRLZUFFNDOQ-ZDUSSCGKSA-N
MW331.37 g/mol
LogP2.28
Rot. Bonds4

About 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one

1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one (PubChem CID 99820787) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one
PubChem CID99820787
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one
SMILESCC[C@@H](C(=O)N1CCCc2c1cccc2[N+](=O)[O-])N1CCCC1=O
InChIInChI=1S/C17H21N3O4/c1-2-13(18-10-5-9-16(18)21)17(22)19-11-4-6-12-14(19)7-3-8-15(12)20(23)24/h3,7-8,13H,2,4-6,9-11H2,1H3/t13-/m0/s1
InChIKeyNRCLRLZUFFNDOQ-ZDUSSCGKSA-N
XLogP2.28
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
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

(2S)-N-(3-chloro-4-nitrophenyl)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 97338133
(2S)-2-amino-1-(4-nitro-2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 119326470
3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 120500994
[(2S,5R)-5-methyloxolan-2-yl]-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 97326598
(5-chlorofuran-2-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 84589440
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
1-[(2R)-1-oxo-1-(4-phenylpiperidin-1-yl)butan-2-yl]pyrrolidin-2-one
CID 95776826
(4-nitro-2,3-dihydroindol-1-yl) butanoate
CID 174469221
(2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 139145126
(2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 122144201
1-[1-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]pyrrolidin-2-one
CID 75456716
N-ethyl-3-[[2-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]benzamide
CID 71908904

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one (CID 99820787) is 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one is CC[C@@H](C(=O)N1CCCc2c1cccc2[N+](=O)[O-])N1CCCC1=O.
What is the InChIKey of 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one?
The InChIKey is NRCLRLZUFFNDOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-13(18-10-5-9-16(18)21)17(22)19-11-4-6-12-14(19)7-3-8-15(12)20(23)24/h3,7-8,13H,2,4-6,9-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one?
1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one has a molecular weight of 331.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 99820787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).