[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate

C19H17NO5 — CID 2380101

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H17NO5/c1-12(22)15-7-9-17(10-8-15)20-18(23)13(2)25-19(24)16-5-3-14(11-21)4-6-16/h3-11,13H,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyPKLRDWQUMGEQAO-CYBMUJFWSA-N
MW339.35 g/mol
LogP2.89
Rot. Bonds6

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate (PubChem CID 2380101) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate
PubChem CID2380101
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H17NO5/c1-12(22)15-7-9-17(10-8-15)20-18(23)13(2)25-19(24)16-5-3-14(11-21)4-6-16/h3-11,13H,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyPKLRDWQUMGEQAO-CYBMUJFWSA-N
XLogP2.89
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966531
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964529
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669485

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate (CID 2380101) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C=O)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
The InChIKey is PKLRDWQUMGEQAO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12(22)15-7-9-17(10-8-15)20-18(23)13(2)25-19(24)16-5-3-14(11-21)4-6-16/h3-11,13H,1-2H3,(H,20,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate has a molecular weight of 339.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate is sourced from PubChem (CID 2380101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).