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

C21H22N2O6 — CID 7983252

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCCO)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22N2O6/c1-13(20(25)16-6-5-14-3-2-4-15(14)11-16)29-21(26)18-12-17(23(27)28)7-8-19(18)22-9-10-24/h5-8,11-13,22,24H,2-4,9-10H2,1H3/t13-/m1/s1
InChIKeyJNOZOPBQYGRJBY-CYBMUJFWSA-N
MW398.42 g/mol
LogP2.92
Rot. Bonds8

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

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 7983252) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID7983252
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCCO)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22N2O6/c1-13(20(25)16-6-5-14-3-2-4-15(14)11-16)29-21(26)18-12-17(23(27)28)7-8-19(18)22-9-10-24/h5-8,11-13,22,24H,2-4,9-10H2,1H3/t13-/m1/s1
InChIKeyJNOZOPBQYGRJBY-CYBMUJFWSA-N
XLogP2.92
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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] 2-(2-hydroxyethylamino)-5-nitrobenzoate with MolForge

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Related Compounds

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 25332983
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834734
[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983332
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970916
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 46794972
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7794882
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 40834876
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759501
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743797

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 7983252) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is C[C@@H](OC(=O)c1cc([N+](=O)[O-])ccc1NCCO)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is JNOZOPBQYGRJBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13(20(25)16-6-5-14-3-2-4-15(14)11-16)29-21(26)18-12-17(23(27)28)7-8-19(18)22-9-10-24/h5-8,11-13,22,24H,2-4,9-10H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 398.42 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7983252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).