[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate

C21H24N2O6 — CID 7814866

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O6/c1-13(29-20(25)14-6-8-15(9-7-14)21(2,3)4)19(24)22-17-11-10-16(23(26)27)12-18(17)28-5/h6-13H,1-5H3,(H,22,24)/t13-/m1/s1
InChIKeyMNWCTKHFLTTYQL-CYBMUJFWSA-N
MW400.43 g/mol
LogP4.08
Rot. Bonds6

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate (PubChem CID 7814866) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
PubChem CID7814866
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24N2O6/c1-13(29-20(25)14-6-8-15(9-7-14)21(2,3)4)19(24)22-17-11-10-16(23(26)27)12-18(17)28-5/h6-13H,1-5H3,(H,22,24)/t13-/m1/s1
InChIKeyMNWCTKHFLTTYQL-CYBMUJFWSA-N
XLogP4.08
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.08
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

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534237
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558658
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017654
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065114

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate (CID 7814866) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate?
The InChIKey is MNWCTKHFLTTYQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-13(29-20(25)14-6-8-15(9-7-14)21(2,3)4)19(24)22-17-11-10-16(23(26)27)12-18(17)28-5/h6-13H,1-5H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate has a molecular weight of 400.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 7814866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).