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

C14H16N2O5 — CID 40619590

IUPAC[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C14H16N2O5/c1-3-15-14(20)16-12(18)9(2)21-13(19)11-6-4-10(8-17)5-7-11/h4-9H,3H2,1-2H3,(H2,15,16,18,20)/t9-/m1/s1
InChIKeyWUVLVGJWVIYMKO-SECBINFHSA-N
MW292.29 g/mol
LogP0.89
Rot. Bonds5

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

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate (PubChem CID 40619590) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
PubChem CID40619590
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C14H16N2O5/c1-3-15-14(20)16-12(18)9(2)21-13(19)11-6-4-10(8-17)5-7-11/h4-9H,3H2,1-2H3,(H2,15,16,18,20)/t9-/m1/s1
InChIKeyWUVLVGJWVIYMKO-SECBINFHSA-N
XLogP0.89
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514633
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557534
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 40985878
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441655
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522026
methyl 4-[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 2103321

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate?
The IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate (CID 40619590) is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate.
What is the SMILES notation for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate?
The canonical SMILES for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate is CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(C=O)cc1.
What is the InChIKey of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate?
The InChIKey is WUVLVGJWVIYMKO-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-15-14(20)16-12(18)9(2)21-13(19)11-6-4-10(8-17)5-7-11/h4-9H,3H2,1-2H3,(H2,15,16,18,20)/t9-/m1/s1.
What are the key properties of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate?
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate has a molecular weight of 292.29 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate is sourced from PubChem (CID 40619590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).