benzyl 3-amino-2-iodopropanoate

C10H12INO2 — CID 57172604

IUPACbenzyl 3-amino-2-iodopropanoate
SMILESNCC(I)C(=O)OCc1ccccc1
InChIInChI=1S/C10H12INO2/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2
InChIKeyYLHADKFTZNSVAG-UHFFFAOYSA-N
MW305.11 g/mol
LogP1.49
Rot. Bonds4

About benzyl 3-amino-2-iodopropanoate

benzyl 3-amino-2-iodopropanoate (PubChem CID 57172604) has the molecular formula C10H12INO2 and a molecular weight of 305.11 g/mol. Its IUPAC name is benzyl 3-amino-2-iodopropanoate.

Molecular Properties

Compound Namebenzyl 3-amino-2-iodopropanoate
PubChem CID57172604
Molecular FormulaC10H12INO2
Molecular Weight305.11 g/mol
Exact Mass304.99
IUPAC Namebenzyl 3-amino-2-iodopropanoate
SMILESNCC(I)C(=O)OCc1ccccc1
InChIInChI=1S/C10H12INO2/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2
InChIKeyYLHADKFTZNSVAG-UHFFFAOYSA-N
XLogP1.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.11
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,3-diaminopropanoate
CID 19891176
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 2,6-diiodohexanoate
CID 22111708
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-aminoacetate
CID 122130027
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-2-iodopropanoate?
The IUPAC name of benzyl 3-amino-2-iodopropanoate (CID 57172604) is benzyl 3-amino-2-iodopropanoate.
What is the SMILES notation for benzyl 3-amino-2-iodopropanoate?
The canonical SMILES for benzyl 3-amino-2-iodopropanoate is NCC(I)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-2-iodopropanoate?
The InChIKey is YLHADKFTZNSVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO2/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2.
What are the key properties of benzyl 3-amino-2-iodopropanoate?
benzyl 3-amino-2-iodopropanoate has a molecular weight of 305.11 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-2-iodopropanoate is sourced from PubChem (CID 57172604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).