methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride

C10H13Cl2NO4 — CID 171215382

IUPACmethyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(Cl)c(O)c(OC)c1.Cl
InChIInChI=1S/C10H12ClNO4.ClH/c1-15-7-4-5(3-6(11)9(7)13)8(12)10(14)16-2;/h3-4,8,13H,12H2,1-2H3;1H/t8-;/m0./s1
InChIKeyOWWJDGHTCLIYMN-QRPNPIFTSA-N
MW282.12 g/mol
LogP1.65
Rot. Bonds3

About methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride

methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride (PubChem CID 171215382) has the molecular formula C10H13Cl2NO4 and a molecular weight of 282.12 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
PubChem CID171215382
Molecular FormulaC10H13Cl2NO4
Molecular Weight282.12 g/mol
Exact Mass281.02
IUPAC Namemethyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride
SMILESCOC(=O)[C@@H](N)c1cc(Cl)c(O)c(OC)c1.Cl
InChIInChI=1S/C10H12ClNO4.ClH/c1-15-7-4-5(3-6(11)9(7)13)8(12)10(14)16-2;/h3-4,8,13H,12H2,1-2H3;1H/t8-;/m0./s1
InChIKeyOWWJDGHTCLIYMN-QRPNPIFTSA-N
XLogP1.65
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759
methyl (2R)-2-amino-2-(4-chloro-3-methoxyphenyl)acetate
CID 171230748
4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171251487
4-[(1S)-1-amino-2,2-dimethylpropyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171244763
2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
CID 171215335
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191
4-[(1R)-1-amino-2-methylbutyl]-2-chloro-6-methoxyphenol
CID 171215377
(2R)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 124634776
(2S)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 66513064
methyl (2R)-2-amino-2-(4-hydroxy-3,5-diiodophenyl)acetate;hydrochloride
CID 171235485
ethyl 2-chloro-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate
CID 88734278
methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate;hydrochloride
CID 171199915

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride (CID 171215382) is methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride is COC(=O)[C@@H](N)c1cc(Cl)c(O)c(OC)c1.Cl.
What is the InChIKey of methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride?
The InChIKey is OWWJDGHTCLIYMN-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12ClNO4.ClH/c1-15-7-4-5(3-6(11)9(7)13)8(12)10(14)16-2;/h3-4,8,13H,12H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride?
methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride has a molecular weight of 282.12 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(3-chloro-4-hydroxy-5-methoxyphenyl)acetate;hydrochloride is sourced from PubChem (CID 171215382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).