methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate

C9H8Cl2FNO2 — CID 131503024

IUPACmethyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H8Cl2FNO2/c1-15-9(14)8(13)6-4(10)2-3-5(11)7(6)12/h2-3,8H,13H2,1H3/t8-/m0/s1
InChIKeyISBCALIWRSBSOQ-QMMMGPOBSA-N
MW252.07 g/mol
LogP2.31
Rot. Bonds2

About methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate

methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate (PubChem CID 131503024) has the molecular formula C9H8Cl2FNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate
PubChem CID131503024
Molecular FormulaC9H8Cl2FNO2
Molecular Weight252.07 g/mol
Exact Mass250.99
IUPAC Namemethyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate
SMILESCOC(=O)[C@@H](N)c1c(Cl)ccc(Cl)c1F
InChIInChI=1S/C9H8Cl2FNO2/c1-15-9(14)8(13)6-4(10)2-3-5(11)7(6)12/h2-3,8H,13H2,1H3/t8-/m0/s1
InChIKeyISBCALIWRSBSOQ-QMMMGPOBSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride
CID 171228604
methyl (2S)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetate;hydrochloride
CID 171209172
methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate
CID 131423206
methyl (3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171251582
methyl (2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)acetate
CID 131624648
methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244851
methyl (2S)-2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130673957
methyl 2-amino-2-(2-chloro-6-methylphenyl)acetate
CID 130059706
methyl (2S)-2-amino-2-(2-chloro-6-methylphenyl)acetate;hydrochloride
CID 171210746
methyl 2-amino-2-(2-bromo-6-chlorophenyl)acetate
CID 131421509
methyl 2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate
CID 130143027
methyl (2R)-2-amino-2-(2,3,5,6-tetrafluorophenyl)acetate;hydrochloride
CID 171230098

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate?
The IUPAC name of methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate (CID 131503024) is methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate?
The canonical SMILES for methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate is COC(=O)[C@@H](N)c1c(Cl)ccc(Cl)c1F.
What is the InChIKey of methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate?
The InChIKey is ISBCALIWRSBSOQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8Cl2FNO2/c1-15-9(14)8(13)6-4(10)2-3-5(11)7(6)12/h2-3,8H,13H2,1H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate?
methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate has a molecular weight of 252.07 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate is sourced from PubChem (CID 131503024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).