methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate

C14H20INO2 — CID 62932802

IUPACmethyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate
SMILESCOC(=O)CC(C)(C)CC(N)c1ccc(I)cc1
InChIInChI=1S/C14H20INO2/c1-14(2,9-13(17)18-3)8-12(16)10-4-6-11(15)7-5-10/h4-7,12H,8-9,16H2,1-3H3
InChIKeyTWPPWYCSBQSDNY-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.27
Rot. Bonds5

About methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate

methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate (PubChem CID 62932802) has the molecular formula C14H20INO2 and a molecular weight of 361.22 g/mol. Its IUPAC name is methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate
PubChem CID62932802
Molecular FormulaC14H20INO2
Molecular Weight361.22 g/mol
Exact Mass361.05
IUPAC Namemethyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate
SMILESCOC(=O)CC(C)(C)CC(N)c1ccc(I)cc1
InChIInChI=1S/C14H20INO2/c1-14(2,9-13(17)18-3)8-12(16)10-4-6-11(15)7-5-10/h4-7,12H,8-9,16H2,1-3H3
InChIKeyTWPPWYCSBQSDNY-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.27
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

methyl 5-amino-5-(4-methoxyphenyl)-3,3-dimethylpentanoate
CID 62934351
methyl 5-amino-5-(3,4-dimethylphenyl)-3,3-dimethylpentanoate
CID 62934522
ethyl 5-amino-3,3-dimethyl-5-(4-propylphenyl)pentanoate
CID 62935026
methyl 5-amino-5-(2,4-dichlorophenyl)-3,3-dimethylpentanoate
CID 62933676
5-amino-3,3-dimethyl-5-phenylpentanamide
CID 62933322
ethyl 5-amino-5-(3,4-dichlorophenyl)-3,3-dimethylpentanoate
CID 62932808
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
1-(4-iodophenyl)-4,4-dimethylpentan-1-amine
CID 112630998
methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride
CID 86757400
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate?
The IUPAC name of methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate (CID 62932802) is methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate.
What is the SMILES notation for methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate?
The canonical SMILES for methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate is COC(=O)CC(C)(C)CC(N)c1ccc(I)cc1.
What is the InChIKey of methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate?
The InChIKey is TWPPWYCSBQSDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO2/c1-14(2,9-13(17)18-3)8-12(16)10-4-6-11(15)7-5-10/h4-7,12H,8-9,16H2,1-3H3.
What are the key properties of methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate?
methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate has a molecular weight of 361.22 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-(4-iodophenyl)-3,3-dimethylpentanoate is sourced from PubChem (CID 62932802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).