methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride

C12H15Cl3FNO2 — CID 171244851

IUPACmethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(Cl)ccc(Cl)c1F.Cl
InChIInChI=1S/C12H14Cl2FNO2.ClH/c1-12(2,11(17)18-3)10(16)8-6(13)4-5-7(14)9(8)15;/h4-5,10H,16H2,1-3H3;1H/t10-;/m1./s1
InChIKeyAOVSMZHOYYVDLV-HNCPQSOCSA-N
MW330.61 g/mol
LogP3.75
Rot. Bonds3

About methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride

methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171244851) has the molecular formula C12H15Cl3FNO2 and a molecular weight of 330.61 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
PubChem CID171244851
Molecular FormulaC12H15Cl3FNO2
Molecular Weight330.61 g/mol
Exact Mass329.02
IUPAC Namemethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(Cl)ccc(Cl)c1F.Cl
InChIInChI=1S/C12H14Cl2FNO2.ClH/c1-12(2,11(17)18-3)10(16)8-6(13)4-5-7(14)9(8)15;/h4-5,10H,16H2,1-3H3;1H/t10-;/m1./s1
InChIKeyAOVSMZHOYYVDLV-HNCPQSOCSA-N
XLogP3.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-amino-3-(3-chloro-2,6-difluorophenyl)-2,2-dimethylpropanoate
CID 171249376
methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate
CID 131503024
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171242722
methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247825
methyl (3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171251582
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
methyl (3S)-3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171242862
methyl (2R)-2-amino-2-(3-chloro-2,6-difluorophenyl)acetate;hydrochloride
CID 171228604
methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl (3R)-3-amino-3-(3-chlorothiophen-2-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171247427
methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171249450

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride (CID 171244851) is methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1c(Cl)ccc(Cl)c1F.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is AOVSMZHOYYVDLV-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H14Cl2FNO2.ClH/c1-12(2,11(17)18-3)10(16)8-6(13)4-5-7(14)9(8)15;/h4-5,10H,16H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride?
methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 330.61 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171244851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).