[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate

C14H16N2O3 — CID 46810093

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
SMILESCC(C)NC(=O)C(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3/c1-9(2)16-13(17)10(3)19-14(18)12-6-4-11(8-15)5-7-12/h4-7,9-10H,1-3H3,(H,16,17)
InChIKeyUUCDGGDEMGZDPM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.63
Rot. Bonds4

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate (PubChem CID 46810093) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
PubChem CID46810093
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
SMILESCC(C)NC(=O)C(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3/c1-9(2)16-13(17)10(3)19-14(18)12-6-4-11(8-15)5-7-12/h4-7,9-10H,1-3H3,(H,16,17)
InChIKeyUUCDGGDEMGZDPM-UHFFFAOYSA-N
XLogP1.63
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018489
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-ethylbenzoate
CID 46810309
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761509
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
2-[4-(4-cyanophenyl)phenoxy]-N-propan-2-ylpropanamide
CID 51183672
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate (CID 46810093) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate is CC(C)NC(=O)C(C)OC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate?
The InChIKey is UUCDGGDEMGZDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(2)16-13(17)10(3)19-14(18)12-6-4-11(8-15)5-7-12/h4-7,9-10H,1-3H3,(H,16,17).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate has a molecular weight of 260.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 46810093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).