[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

C20H19NO5 — CID 7759501

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19NO5/c1-12-10-17(8-9-18(12)21(24)25)20(23)26-13(2)19(22)16-7-6-14-4-3-5-15(14)11-16/h6-11,13H,3-5H2,1-2H3/t13-/m1/s1
InChIKeyLESWNSZFTNLFCJ-CYBMUJFWSA-N
MW353.37 g/mol
LogP3.82
Rot. Bonds5

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 7759501) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID7759501
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19NO5/c1-12-10-17(8-9-18(12)21(24)25)20(23)26-13(2)19(22)16-7-6-14-4-3-5-15(14)11-16/h6-11,13H,3-5H2,1-2H3/t13-/m1/s1
InChIKeyLESWNSZFTNLFCJ-CYBMUJFWSA-N
XLogP3.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.82
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'}

Analyze [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834734
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7794882
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 7849248
propan-2-yl 2,3-dihydro-1H-indene-5-carboxylate
CID 60704491
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204098

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (CID 7759501) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)ccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is LESWNSZFTNLFCJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12-10-17(8-9-18(12)21(24)25)20(23)26-13(2)19(22)16-7-6-14-4-3-5-15(14)11-16/h6-11,13H,3-5H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate has a molecular weight of 353.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 7759501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).