prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate

C17H20N3O5+ — CID 7357078

IUPACprop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate
SMILESC#CCOC(=O)CC(C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCCC1
InChIInChI=1S/C17H19N3O5/c1-2-11-25-16(21)12-15(19-9-5-6-10-19)17(22)18-13-7-3-4-8-14(13)20(23)24/h1,3-4,7-8,15H,5-6,9-12H2,(H,18,22)/p+1
InChIKeySORIJMJCVBSPPG-UHFFFAOYSA-O
MW346.36 g/mol
LogP0.15
Rot. Bonds7

About prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate

prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate (PubChem CID 7357078) has the molecular formula C17H20N3O5+ and a molecular weight of 346.36 g/mol. Its IUPAC name is prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate.

Molecular Properties

Compound Nameprop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate
PubChem CID7357078
Molecular FormulaC17H20N3O5+
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Nameprop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate
SMILESC#CCOC(=O)CC(C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCCC1
InChIInChI=1S/C17H19N3O5/c1-2-11-25-16(21)12-15(19-9-5-6-10-19)17(22)18-13-7-3-4-8-14(13)20(23)24/h1,3-4,7-8,15H,5-6,9-12H2,(H,18,22)/p+1
InChIKeySORIJMJCVBSPPG-UHFFFAOYSA-O
XLogP0.15
TPSA102.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ylbutanoate
CID 7357079
prop-2-ynyl (3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)-4-oxobutanoate
CID 26478674
methyl (3R)-4-(4-methyl-2-nitroanilino)-4-oxo-3-piperidin-1-ium-1-ylbutanoate
CID 7310683
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896324
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162
methyl (3R)-3-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoate
CID 7310670
(2R)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712415
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712413
6-amino-2-methyl-N-(2-nitrophenyl)heptanamide
CID 65290463
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717359
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate?
The IUPAC name of prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate (CID 7357078) is prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate.
What is the SMILES notation for prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate?
The canonical SMILES for prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate is C#CCOC(=O)CC(C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCCC1.
What is the InChIKey of prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate?
The InChIKey is SORIJMJCVBSPPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O5/c1-2-11-25-16(21)12-15(19-9-5-6-10-19)17(22)18-13-7-3-4-8-14(13)20(23)24/h1,3-4,7-8,15H,5-6,9-12H2,(H,18,22)/p+1.
What are the key properties of prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate?
prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate has a molecular weight of 346.36 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (3S)-4-(2-nitroanilino)-4-oxo-3-pyrrolidin-1-ium-1-ylbutanoate is sourced from PubChem (CID 7357078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).