methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate

C14H21NO3 — CID 171239059

IUPACmethyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(C)cc(O)cc1C
InChIInChI=1S/C14H21NO3/c1-8-6-10(16)7-9(2)11(8)12(15)14(3,4)13(17)18-5/h6-7,12,16H,15H2,1-5H3/t12-/m1/s1
InChIKeyBSWLQBHUNFCCPT-GFCCVEGCSA-N
MW251.33 g/mol
LogP2.21
Rot. Bonds3

About methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate

methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate (PubChem CID 171239059) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate
PubChem CID171239059
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(C)cc(O)cc1C
InChIInChI=1S/C14H21NO3/c1-8-6-10(16)7-9(2)11(8)12(15)14(3,4)13(17)18-5/h6-7,12,16H,15H2,1-5H3/t12-/m1/s1
InChIKeyBSWLQBHUNFCCPT-GFCCVEGCSA-N
XLogP2.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247825
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254839
methyl (3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246663
methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171253778
methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate
CID 171251635
methyl (3R)-3-amino-3-(2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240436
methyl 3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116940300
methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171254492
methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244903
methyl (3R)-3-amino-3-(4-methoxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171244192
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate (CID 171239059) is methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@H](N)c1c(C)cc(O)cc1C.
What is the InChIKey of methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate?
The InChIKey is BSWLQBHUNFCCPT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-6-10(16)7-9(2)11(8)12(15)14(3,4)13(17)18-5/h6-7,12,16H,15H2,1-5H3/t12-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate?
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate has a molecular weight of 251.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171239059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).