methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate

C11H13ClINO2 — CID 103491622

IUPACmethyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate
SMILESCOC(=O)C(Cl)CNCc1ccc(I)cc1
InChIInChI=1S/C11H13ClINO2/c1-16-11(15)10(12)7-14-6-8-2-4-9(13)5-3-8/h2-5,10,14H,6-7H2,1H3
InChIKeyORPAABFVDOWYCS-UHFFFAOYSA-N
MW353.59 g/mol
LogP2.16
Rot. Bonds5

About methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate

methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate (PubChem CID 103491622) has the molecular formula C11H13ClINO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate
PubChem CID103491622
Molecular FormulaC11H13ClINO2
Molecular Weight353.59 g/mol
Exact Mass352.97
IUPAC Namemethyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate
SMILESCOC(=O)C(Cl)CNCc1ccc(I)cc1
InChIInChI=1S/C11H13ClINO2/c1-16-11(15)10(12)7-14-6-8-2-4-9(13)5-3-8/h2-5,10,14H,6-7H2,1H3
InChIKeyORPAABFVDOWYCS-UHFFFAOYSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 52.16
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

methyl 2-chloro-3-[(4-methylphenyl)methylamino]propanoate
CID 103491747
methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate
CID 107887656
methyl 2-chloro-3-[(2-chlorophenyl)methylamino]propanoate
CID 103491926
methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
CID 121006311
methyl 2-chloro-3-[(2-fluorophenyl)methylamino]propanoate
CID 103491904
methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
CID 91079167
methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491806
methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107231032
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate?
The IUPAC name of methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate (CID 103491622) is methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate is COC(=O)C(Cl)CNCc1ccc(I)cc1.
What is the InChIKey of methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate?
The InChIKey is ORPAABFVDOWYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClINO2/c1-16-11(15)10(12)7-14-6-8-2-4-9(13)5-3-8/h2-5,10,14H,6-7H2,1H3.
What are the key properties of methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate?
methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate has a molecular weight of 353.59 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate is sourced from PubChem (CID 103491622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).