[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate

C12H13IN2O4 — CID 7860454

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H13IN2O4/c1-7(10(16)15-12(18)14-2)19-11(17)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H2,14,15,16,18)/t7-/m1/s1
InChIKeyHKOCMEMJEHVJLK-SSDOTTSWSA-N
MW376.15 g/mol
LogP1.29
Rot. Bonds3

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate (PubChem CID 7860454) has the molecular formula C12H13IN2O4 and a molecular weight of 376.15 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate
PubChem CID7860454
Molecular FormulaC12H13IN2O4
Molecular Weight376.15 g/mol
Exact Mass375.99
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(I)cc1
InChIInChI=1S/C12H13IN2O4/c1-7(10(16)15-12(18)14-2)19-11(17)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H2,14,15,16,18)/t7-/m1/s1
InChIKeyHKOCMEMJEHVJLK-SSDOTTSWSA-N
XLogP1.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781123
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 16527951
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514628
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834848
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290980
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985824
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 16523243
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010397
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626776
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 7784744
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate (CID 7860454) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate is CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(I)cc1.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate?
The InChIKey is HKOCMEMJEHVJLK-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13IN2O4/c1-7(10(16)15-12(18)14-2)19-11(17)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H2,14,15,16,18)/t7-/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate has a molecular weight of 376.15 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-iodobenzoate is sourced from PubChem (CID 7860454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).