methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate

C12H17NO5 — CID 66515274

IUPACmethyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1[C@H](N)CO
InChIInChI=1S/C12H17NO5/c1-16-10-4-7(9(13)6-14)8(12(15)18-3)5-11(10)17-2/h4-5,9,14H,6,13H2,1-3H3/t9-/m1/s1
InChIKeyDNUMKWDJRJEQGX-SECBINFHSA-N
MW255.27 g/mol
LogP0.48
Rot. Bonds5

About methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate

methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate (PubChem CID 66515274) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate
PubChem CID66515274
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namemethyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1[C@H](N)CO
InChIInChI=1S/C12H17NO5/c1-16-10-4-7(9(13)6-14)8(12(15)18-3)5-11(10)17-2/h4-5,9,14H,6,13H2,1-3H3/t9-/m1/s1
InChIKeyDNUMKWDJRJEQGX-SECBINFHSA-N
XLogP0.48
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
CID 17389866
(2R)-2-amino-2-(2,4,5-trimethoxyphenyl)ethanol
CID 42579772
(2R)-2-amino-2-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]ethanol
CID 66515094
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902
methyl 2-(2-hydroxyacetyl)oxy-4,5-dimethoxybenzoate
CID 130260315
5-(1-amino-2-hydroxyethyl)-2-hydroxy-4-methoxybenzoic acid
CID 117326312
2-amino-2-(2-methoxy-4,5-dimethylphenyl)ethanol
CID 77129776
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate
CID 10496583
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 116850956
2-[(1S)-1-amino-2-hydroxyethyl]-4-methoxy-5-methylphenol
CID 55277131
4-[(1R)-1-amino-2-hydroxyethyl]-5-fluoro-2-methoxyphenol
CID 66514027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate (CID 66515274) is methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1[C@H](N)CO.
What is the InChIKey of methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate?
The InChIKey is DNUMKWDJRJEQGX-SECBINFHSA-N. The full InChI is InChI=1S/C12H17NO5/c1-16-10-4-7(9(13)6-14)8(12(15)18-3)5-11(10)17-2/h4-5,9,14H,6,13H2,1-3H3/t9-/m1/s1.
What are the key properties of methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate?
methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate has a molecular weight of 255.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate is sourced from PubChem (CID 66515274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).