ethyl 3-hydroxy-4-(3-iodoanilino)butanoate

C12H16INO3 — CID 103236703

IUPACethyl 3-hydroxy-4-(3-iodoanilino)butanoate
SMILESCCOC(=O)CC(O)CNc1cccc(I)c1
InChIInChI=1S/C12H16INO3/c1-2-17-12(16)7-11(15)8-14-10-5-3-4-9(13)6-10/h3-6,11,14-15H,2,7-8H2,1H3
InChIKeyWUQFAFPJZNFBRR-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.02
Rot. Bonds6

About ethyl 3-hydroxy-4-(3-iodoanilino)butanoate

ethyl 3-hydroxy-4-(3-iodoanilino)butanoate (PubChem CID 103236703) has the molecular formula C12H16INO3 and a molecular weight of 349.17 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(3-iodoanilino)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(3-iodoanilino)butanoate
PubChem CID103236703
Molecular FormulaC12H16INO3
Molecular Weight349.17 g/mol
Exact Mass349.02
IUPAC Nameethyl 3-hydroxy-4-(3-iodoanilino)butanoate
SMILESCCOC(=O)CC(O)CNc1cccc(I)c1
InChIInChI=1S/C12H16INO3/c1-2-17-12(16)7-11(15)8-14-10-5-3-4-9(13)6-10/h3-6,11,14-15H,2,7-8H2,1H3
InChIKeyWUQFAFPJZNFBRR-UHFFFAOYSA-N
XLogP2.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.02
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

[2-hydroxy-3-(3-iodoanilino)propyl] 2-methylbutanoate
CID 59017798
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
CID 103261940
ethyl 3-hydroxy-4-(thiophen-3-ylamino)butanoate
CID 103255776
ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
CID 107575620
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
methyl 2-(3-iodoanilino)acetate
CID 19829858
ethyl N-[3-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168597581
1-(2-butoxyethoxy)-3-(3-iodoanilino)propan-2-ol
CID 60900613
ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537640
ethyl 3-hydroxy-4-(2,3,4,5,6-pentafluoroanilino)butanoate
CID 103260878
1-(3-iodoanilino)-3-(2-methoxyphenoxy)propan-2-ol
CID 60900225

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(3-iodoanilino)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(3-iodoanilino)butanoate (CID 103236703) is ethyl 3-hydroxy-4-(3-iodoanilino)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(3-iodoanilino)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(3-iodoanilino)butanoate is CCOC(=O)CC(O)CNc1cccc(I)c1.
What is the InChIKey of ethyl 3-hydroxy-4-(3-iodoanilino)butanoate?
The InChIKey is WUQFAFPJZNFBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO3/c1-2-17-12(16)7-11(15)8-14-10-5-3-4-9(13)6-10/h3-6,11,14-15H,2,7-8H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-(3-iodoanilino)butanoate?
ethyl 3-hydroxy-4-(3-iodoanilino)butanoate has a molecular weight of 349.17 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(3-iodoanilino)butanoate is sourced from PubChem (CID 103236703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).