ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate

C15H20INO3 — CID 116537640

IUPACethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1cccc(I)c1)C(C)(C)C
InChIInChI=1S/C15H20INO3/c1-5-20-14(19)12(15(2,3)4)13(18)17-11-8-6-7-10(16)9-11/h6-9,12H,5H2,1-4H3,(H,17,18)
InChIKeyDFOKSWXQKFQJLC-UHFFFAOYSA-N
MW389.23 g/mol
LogP3.46
Rot. Bonds4

About ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537640) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537640
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC Nameethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1cccc(I)c1)C(C)(C)C
InChIInChI=1S/C15H20INO3/c1-5-20-14(19)12(15(2,3)4)13(18)17-11-8-6-7-10(16)9-11/h6-9,12H,5H2,1-4H3,(H,17,18)
InChIKeyDFOKSWXQKFQJLC-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537667
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
ethyl 2-[(3-chloro-4-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537724
(2S)-2-amino-N-(3-iodophenyl)propanamide
CID 28882940
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675
(2S)-2-hydroxy-N-(3-iodophenyl)propanamide
CID 130653575
ethyl N-[(3-iodophenyl)carbamothioyl]carbamate
CID 86625894
ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537652
ethyl 3-hydroxy-4-(3-iodoanilino)butanoate
CID 103236703
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116538239
ethyl 2-[(5-chloro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate (CID 116537640) is ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)Nc1cccc(I)c1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is DFOKSWXQKFQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO3/c1-5-20-14(19)12(15(2,3)4)13(18)17-11-8-6-7-10(16)9-11/h6-9,12H,5H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 389.23 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).