[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate

C12H14INO3 — CID 9416986

IUPAC[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate
SMILESCCNC(=O)[C@@H](C)OC(=O)c1cccc(I)c1
InChIInChI=1S/C12H14INO3/c1-3-14-11(15)8(2)17-12(16)9-5-4-6-10(13)7-9/h4-8H,3H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyMFQMWZIEIVJRFI-MRVPVSSYSA-N
MW347.15 g/mol
LogP1.97
Rot. Bonds4

About [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate (PubChem CID 9416986) has the molecular formula C12H14INO3 and a molecular weight of 347.15 g/mol. Its IUPAC name is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate.

Molecular Properties

Compound Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate
PubChem CID9416986
Molecular FormulaC12H14INO3
Molecular Weight347.15 g/mol
Exact Mass347.00
IUPAC Name[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate
SMILESCCNC(=O)[C@@H](C)OC(=O)c1cccc(I)c1
InChIInChI=1S/C12H14INO3/c1-3-14-11(15)8(2)17-12(16)9-5-4-6-10(13)7-9/h4-8H,3H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyMFQMWZIEIVJRFI-MRVPVSSYSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 9413093
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 9417711
1-methoxypropan-2-yl 3-iodobenzoate
CID 71145343
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 3919697
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[1-oxo-1-(propylamino)propan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 43015088
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 8520594

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate?
The IUPAC name of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate (CID 9416986) is [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate.
What is the SMILES notation for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate?
The canonical SMILES for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate is CCNC(=O)[C@@H](C)OC(=O)c1cccc(I)c1.
What is the InChIKey of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate?
The InChIKey is MFQMWZIEIVJRFI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14INO3/c1-3-14-11(15)8(2)17-12(16)9-5-4-6-10(13)7-9/h4-8H,3H2,1-2H3,(H,14,15)/t8-/m1/s1.
What are the key properties of [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate?
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate has a molecular weight of 347.15 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate is sourced from PubChem (CID 9416986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).