methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate

C14H18ClNO3 — CID 169090005

IUPACmethyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)CCl)c1c(C)cccc1C
InChIInChI=1S/C14H18ClNO3/c1-9-6-5-7-10(2)13(9)16(12(17)8-15)11(3)14(18)19-4/h5-7,11H,8H2,1-4H3/t11-/m1/s1
InChIKeyHNCCKHGOWJUHJZ-LLVKDONJSA-N
MW283.76 g/mol
LogP2.44
Rot. Bonds4

About methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate

methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate (PubChem CID 169090005) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
PubChem CID169090005
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Namemethyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
SMILESCOC(=O)[C@@H](C)N(C(=O)CCl)c1c(C)cccc1C
InChIInChI=1S/C14H18ClNO3/c1-9-6-5-7-10(2)13(9)16(12(17)8-15)11(3)14(18)19-4/h5-7,11H,8H2,1-4H3/t11-/m1/s1
InChIKeyHNCCKHGOWJUHJZ-LLVKDONJSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate (CID 169090005) is methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate is COC(=O)[C@@H](C)N(C(=O)CCl)c1c(C)cccc1C.
What is the InChIKey of methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate?
The InChIKey is HNCCKHGOWJUHJZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-6-5-7-10(2)13(9)16(12(17)8-15)11(3)14(18)19-4/h5-7,11H,8H2,1-4H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate?
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate has a molecular weight of 283.76 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 169090005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).