methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate

C13H14ClNO3 — CID 68676026

IUPACmethyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate
SMILESCOC(=O)[C@@H](C)OCC#Cc1cc(Cl)ccc1N
InChIInChI=1S/C13H14ClNO3/c1-9(13(16)17-2)18-7-3-4-10-8-11(14)5-6-12(10)15/h5-6,8-9H,7,15H2,1-2H3/t9-/m1/s1
InChIKeyWOYGXEIVAKTCSH-SECBINFHSA-N
MW267.71 g/mol
LogP1.85
Rot. Bonds3

About methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate

methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate (PubChem CID 68676026) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate
PubChem CID68676026
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate
SMILESCOC(=O)[C@@H](C)OCC#Cc1cc(Cl)ccc1N
InChIInChI=1S/C13H14ClNO3/c1-9(13(16)17-2)18-7-3-4-10-8-11(14)5-6-12(10)15/h5-6,8-9H,7,15H2,1-2H3/t9-/m1/s1
InChIKeyWOYGXEIVAKTCSH-SECBINFHSA-N
XLogP1.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate?
The IUPAC name of methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate (CID 68676026) is methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate is COC(=O)[C@@H](C)OCC#Cc1cc(Cl)ccc1N.
What is the InChIKey of methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate?
The InChIKey is WOYGXEIVAKTCSH-SECBINFHSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-9(13(16)17-2)18-7-3-4-10-8-11(14)5-6-12(10)15/h5-6,8-9H,7,15H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate?
methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate has a molecular weight of 267.71 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(2-amino-5-chlorophenyl)prop-2-ynoxy]propanoate is sourced from PubChem (CID 68676026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).