methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate

C9H16INO2 — CID 103491987

IUPACmethyl 3-(2-cyclopropylethylamino)-2-iodopropanoate
SMILESCOC(=O)C(I)CNCCC1CC1
InChIInChI=1S/C9H16INO2/c1-13-9(12)8(10)6-11-5-4-7-2-3-7/h7-8,11H,2-6H2,1H3
InChIKeyQPHGGWPQPWEHQD-UHFFFAOYSA-N
MW297.14 g/mol
LogP1.35
Rot. Bonds6

About methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate

methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate (PubChem CID 103491987) has the molecular formula C9H16INO2 and a molecular weight of 297.14 g/mol. Its IUPAC name is methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyclopropylethylamino)-2-iodopropanoate
PubChem CID103491987
Molecular FormulaC9H16INO2
Molecular Weight297.14 g/mol
Exact Mass297.02
IUPAC Namemethyl 3-(2-cyclopropylethylamino)-2-iodopropanoate
SMILESCOC(=O)C(I)CNCCC1CC1
InChIInChI=1S/C9H16INO2/c1-13-9(12)8(10)6-11-5-4-7-2-3-7/h7-8,11H,2-6H2,1H3
InChIKeyQPHGGWPQPWEHQD-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 51.35
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

methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
methyl 2-iodo-3-(2-methoxyethylamino)propanoate
CID 103492044
methyl 3-(2-fluoroethylamino)-2-iodopropanoate
CID 103491977
methyl 2-[[2-(oxan-4-yl)ethylamino]methyl]butanoate
CID 115253236
methyl 3-(dodecylamino)-2-iodopropanoate
CID 103492046
methyl 2-iodo-3-[2-(3-methoxypropoxy)ethylamino]propanoate
CID 103492196
3-(2-cyclohexylethylamino)-2-methylpropanamide
CID 60920739
1-(2-cyclopropylethyl)-3-methoxyurea
CID 131224486
methyl 3-(cyclopropylsulfonylamino)-2-iodopropanoate
CID 103493669
methyl 2-acetamido-3-[2-(oxolan-3-yl)ethylamino]propanoate
CID 114131415
methyl 2-(2-cyclopentylethylamino)acetate
CID 60919844
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate?
The IUPAC name of methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate (CID 103491987) is methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate.
What is the SMILES notation for methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate?
The canonical SMILES for methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate is COC(=O)C(I)CNCCC1CC1.
What is the InChIKey of methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate?
The InChIKey is QPHGGWPQPWEHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16INO2/c1-13-9(12)8(10)6-11-5-4-7-2-3-7/h7-8,11H,2-6H2,1H3.
What are the key properties of methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate?
methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate has a molecular weight of 297.14 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate is sourced from PubChem (CID 103491987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).