butyl 3-amino-2-iodopropanoate

C7H14INO2 — CID 166968304

IUPACbutyl 3-amino-2-iodopropanoate
SMILESCCCCOC(=O)C(I)CN
InChIInChI=1S/C7H14INO2/c1-2-3-4-11-7(10)6(8)5-9/h6H,2-5,9H2,1H3
InChIKeyCFVPXFOSZNPPLN-UHFFFAOYSA-N
MW271.10 g/mol
LogP1.09
Rot. Bonds5

About butyl 3-amino-2-iodopropanoate

butyl 3-amino-2-iodopropanoate (PubChem CID 166968304) has the molecular formula C7H14INO2 and a molecular weight of 271.10 g/mol. Its IUPAC name is butyl 3-amino-2-iodopropanoate.

Molecular Properties

Compound Namebutyl 3-amino-2-iodopropanoate
PubChem CID166968304
Molecular FormulaC7H14INO2
Molecular Weight271.10 g/mol
Exact Mass271.01
IUPAC Namebutyl 3-amino-2-iodopropanoate
SMILESCCCCOC(=O)C(I)CN
InChIInChI=1S/C7H14INO2/c1-2-3-4-11-7(10)6(8)5-9/h6H,2-5,9H2,1H3
InChIKeyCFVPXFOSZNPPLN-UHFFFAOYSA-N
XLogP1.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-amino-2-hydroxybutanoate
CID 107837486
2-aminoethyl 2-methylpropanoate;butyl 2-methylpropanoate
CID 159728832
butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
magnesium;dibutyl carbonate;hydride
CID 174500135
CID 159701402
CID 159701402
butyl 2-butylhexanoate;stannane
CID 172996715
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181
butyl 2,2-dipropoxyacetate
CID 139936531
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-2-iodopropanoate?
The IUPAC name of butyl 3-amino-2-iodopropanoate (CID 166968304) is butyl 3-amino-2-iodopropanoate.
What is the SMILES notation for butyl 3-amino-2-iodopropanoate?
The canonical SMILES for butyl 3-amino-2-iodopropanoate is CCCCOC(=O)C(I)CN.
What is the InChIKey of butyl 3-amino-2-iodopropanoate?
The InChIKey is CFVPXFOSZNPPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14INO2/c1-2-3-4-11-7(10)6(8)5-9/h6H,2-5,9H2,1H3.
What are the key properties of butyl 3-amino-2-iodopropanoate?
butyl 3-amino-2-iodopropanoate has a molecular weight of 271.10 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-2-iodopropanoate is sourced from PubChem (CID 166968304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).