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

C17H16INO3 — CID 8011091

IUPAC[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C17H16INO3/c1-11-5-3-8-15(9-11)19-16(20)12(2)22-17(21)13-6-4-7-14(18)10-13/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyDUWIGSQDDTUBKI-GFCCVEGCSA-N
MW409.22 g/mol
LogP3.78
Rot. Bonds4

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

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate (PubChem CID 8011091) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
PubChem CID8011091
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Name[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
SMILESCc1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C17H16INO3/c1-11-5-3-8-15(9-11)19-16(20)12(2)22-17(21)13-6-4-7-14(18)10-13/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyDUWIGSQDDTUBKI-GFCCVEGCSA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.78
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

[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9125888
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 9416986

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate?
The IUPAC name of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate (CID 8011091) is [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate.
What is the SMILES notation for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate?
The canonical SMILES for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate is Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(I)c2)c1.
What is the InChIKey of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate?
The InChIKey is DUWIGSQDDTUBKI-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16INO3/c1-11-5-3-8-15(9-11)19-16(20)12(2)22-17(21)13-6-4-7-14(18)10-13/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate?
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate has a molecular weight of 409.22 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate is sourced from PubChem (CID 8011091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).