methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate

C14H21NO3 — CID 116940176

IUPACmethyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate
SMILESCOC(=O)CC(N)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C14H21NO3/c1-8-6-12(17-4)9(2)10(3)14(8)11(15)7-13(16)18-5/h6,11H,7,15H2,1-5H3
InChIKeyGJLCGBMFAANYDH-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.18
Rot. Bonds4

About methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate

methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate (PubChem CID 116940176) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate
PubChem CID116940176
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate
SMILESCOC(=O)CC(N)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C14H21NO3/c1-8-6-12(17-4)9(2)10(3)14(8)11(15)7-13(16)18-5/h6,11H,7,15H2,1-5H3
InChIKeyGJLCGBMFAANYDH-UHFFFAOYSA-N
XLogP2.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-(2,6-dimethoxy-4-methylphenyl)propanoate;hydrochloride
CID 171251668
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
methyl 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetate
CID 116856970
methyl (3R)-3-amino-3-(2,4,6-trimethoxyphenyl)propanoate;hydrochloride
CID 171246661
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
(1S)-1-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
CID 95423636
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
methyl (3S)-3-amino-3-(2-methoxynaphthalen-1-yl)propanoate
CID 61150374
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate?
The IUPAC name of methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate (CID 116940176) is methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate?
The canonical SMILES for methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate is COC(=O)CC(N)c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate?
The InChIKey is GJLCGBMFAANYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-6-12(17-4)9(2)10(3)14(8)11(15)7-13(16)18-5/h6,11H,7,15H2,1-5H3.
What are the key properties of methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate?
methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate has a molecular weight of 251.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate is sourced from PubChem (CID 116940176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).