(2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate

C15H18N2O5 — CID 87004362

IUPAC(2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1OC(=O)C1CC(=O)N(C(C)C)C1
InChIInChI=1S/C15H18N2O5/c1-9(2)16-8-11(6-14(16)18)15(19)22-13-7-12(17(20)21)5-4-10(13)3/h4-5,7,9,11H,6,8H2,1-3H3
InChIKeyIJBUBORGKRCNPL-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.07
Rot. Bonds4

About (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate

(2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 87004362) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID87004362
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1OC(=O)C1CC(=O)N(C(C)C)C1
InChIInChI=1S/C15H18N2O5/c1-9(2)16-8-11(6-14(16)18)15(19)22-13-7-12(17(20)21)5-4-10(13)3/h4-5,7,9,11H,6,8H2,1-3H3
InChIKeyIJBUBORGKRCNPL-UHFFFAOYSA-N
XLogP2.07
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057321
(3R)-1-[(2S)-1-methoxypropan-2-yl]-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 41066157
(3R)-1-[(2R)-1-methoxypropan-2-yl]-N-(2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364965
(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057676
(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42997291
N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108572388
(3S)-N-(2,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056575
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004040
N-(2,5-dimethylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 651651
(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057232
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 55640887
(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
CID 71904426

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate (CID 87004362) is (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate is Cc1ccc([N+](=O)[O-])cc1OC(=O)C1CC(=O)N(C(C)C)C1.
What is the InChIKey of (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is IJBUBORGKRCNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-9(2)16-8-11(6-14(16)18)15(19)22-13-7-12(17(20)21)5-4-10(13)3/h4-5,7,9,11H,6,8H2,1-3H3.
What are the key properties of (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate?
(2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 87004362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).