propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate

C23H25N3O6 — CID 46547110

IUPACpropan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)C1CC(=O)N(c2ccccc2)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H25N3O6/c1-15(2)32-22(28)13-19(18-10-6-7-11-20(18)26(30)31)24-23(29)16-12-21(27)25(14-16)17-8-4-3-5-9-17/h3-11,15-16,19H,12-14H2,1-2H3,(H,24,29)
InChIKeyHJIVPCZRFQTXMK-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.15
Rot. Bonds8

About propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate

propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate (PubChem CID 46547110) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate
PubChem CID46547110
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Namepropan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)C1CC(=O)N(c2ccccc2)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H25N3O6/c1-15(2)32-22(28)13-19(18-10-6-7-11-20(18)26(30)31)24-23(29)16-12-21(27)25(14-16)17-8-4-3-5-9-17/h3-11,15-16,19H,12-14H2,1-2H3,(H,24,29)
InChIKeyHJIVPCZRFQTXMK-UHFFFAOYSA-N
XLogP3.15
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.15
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

propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
CID 55440151
propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 119695105
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
(3R)-5-oxo-1-phenyl-N-[(1R)-1-phenylpropyl]pyrrolidine-3-carboxamide
CID 26365378
(2R)-2-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 39889994
propan-2-yl 3-(2-nitrophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoate
CID 134009747
N-[1-(2-chlorophenyl)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46407436
propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55598475
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
(3R)-5-oxo-N-pentan-3-yl-1-phenylpyrrolidine-3-carboxamide
CID 7438121

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate (CID 46547110) is propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate is CC(C)OC(=O)CC(NC(=O)C1CC(=O)N(c2ccccc2)C1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate?
The InChIKey is HJIVPCZRFQTXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-15(2)32-22(28)13-19(18-10-6-7-11-20(18)26(30)31)24-23(29)16-12-21(27)25(14-16)17-8-4-3-5-9-17/h3-11,15-16,19H,12-14H2,1-2H3,(H,24,29).
What are the key properties of propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate?
propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate has a molecular weight of 439.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-nitrophenyl)-3-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 46547110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).