ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate

C9H18INO4 — CID 170059617

IUPACethyl 3-amino-5-iodo-4,4-dimethoxypentanoate
SMILESCCOC(=O)CC(N)C(CI)(OC)OC
InChIInChI=1S/C9H18INO4/c1-4-15-8(12)5-7(11)9(6-10,13-2)14-3/h7H,4-6,11H2,1-3H3
InChIKeyHPCBQDWGLGSVBU-UHFFFAOYSA-N
MW331.15 g/mol
LogP0.69
Rot. Bonds7

About ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate

ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate (PubChem CID 170059617) has the molecular formula C9H18INO4 and a molecular weight of 331.15 g/mol. Its IUPAC name is ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate.

Molecular Properties

Compound Nameethyl 3-amino-5-iodo-4,4-dimethoxypentanoate
PubChem CID170059617
Molecular FormulaC9H18INO4
Molecular Weight331.15 g/mol
Exact Mass331.03
IUPAC Nameethyl 3-amino-5-iodo-4,4-dimethoxypentanoate
SMILESCCOC(=O)CC(N)C(CI)(OC)OC
InChIInChI=1S/C9H18INO4/c1-4-15-8(12)5-7(11)9(6-10,13-2)14-3/h7H,4-6,11H2,1-3H3
InChIKeyHPCBQDWGLGSVBU-UHFFFAOYSA-N
XLogP0.69
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
ethyl 3-amino-5-fluoro-4-hydroxy-4-methoxypentanoate
CID 170060341
ethyl (3R)-3-amino-4,4,5,5,6,6,6-heptafluorohexanoate
CID 171210387
ethyl 3-fluoro-4-iodobutanoate
CID 75530091
CID 119097783
CID 119097783
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
ethyl (3R)-3-chlorosulfonylbutanoate
CID 124537429
ethyl 2-aminoacetate
CID 45039361
ethyl 3-iodopropanoate
CID 10911297
5-O-ethyl 1-O-methyl 2,2,3-triethylpentanedioate
CID 102123009
CID 172816698
CID 172816698
ethyl 2-aminoacetate;zirconium
CID 174594488

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate?
The IUPAC name of ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate (CID 170059617) is ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate.
What is the SMILES notation for ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate?
The canonical SMILES for ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate is CCOC(=O)CC(N)C(CI)(OC)OC.
What is the InChIKey of ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate?
The InChIKey is HPCBQDWGLGSVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18INO4/c1-4-15-8(12)5-7(11)9(6-10,13-2)14-3/h7H,4-6,11H2,1-3H3.
What are the key properties of ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate?
ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate has a molecular weight of 331.15 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-iodo-4,4-dimethoxypentanoate is sourced from PubChem (CID 170059617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).