[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate

C15H18N2O5 — CID 7759653

IUPAC[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O5/c1-10-9-12(5-6-13(10)17(20)21)15(19)22-11(2)14(18)16-7-3-4-8-16/h5-6,9,11H,3-4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyONEJCTSDURJMME-LLVKDONJSA-N
MW306.32 g/mol
LogP2.07
Rot. Bonds4

About [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 7759653) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID7759653
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)N2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O5/c1-10-9-12(5-6-13(10)17(20)21)15(19)22-11(2)14(18)16-7-3-4-8-16/h5-6,9,11H,3-4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyONEJCTSDURJMME-LLVKDONJSA-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'}

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
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[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
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[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759501
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392603
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 51925116
[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630134
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-hydroxybenzoate
CID 7790061
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate (CID 7759653) is [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)O[C@H](C)C(=O)N2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is ONEJCTSDURJMME-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-10-9-12(5-6-13(10)17(20)21)15(19)22-11(2)14(18)16-7-3-4-8-16/h5-6,9,11H,3-4,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate?
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate 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 [(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 7759653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).