methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate

C12H17NO4 — CID 7175981

IUPACmethyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cccc(OC)c1OC
InChIInChI=1S/C12H17NO4/c1-15-10-6-4-5-8(12(10)17-3)9(13)7-11(14)16-2/h4-6,9H,7,13H2,1-3H3/t9-/m1/s1
InChIKeyCWCVHFKPNIHISS-SECBINFHSA-N
MW239.27 g/mol
LogP1.27
Rot. Bonds5

About methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate

methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 7175981) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
PubChem CID7175981
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cccc(OC)c1OC
InChIInChI=1S/C12H17NO4/c1-15-10-6-4-5-8(12(10)17-3)9(13)7-11(14)16-2/h4-6,9H,7,13H2,1-3H3/t9-/m1/s1
InChIKeyCWCVHFKPNIHISS-SECBINFHSA-N
XLogP1.27
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
(2S)-2-amino-2-(2,3-dimethoxyphenyl)ethanol
CID 55278202
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
(1S)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 55278892
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
ethyl (3R)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171212314
methyl (3R)-3-amino-3-(2-phenylmethoxyphenyl)propanoate
CID 171251115
ethyl (3S)-3-amino-3-(2-fluoro-3-methoxyphenyl)propanoate
CID 171225305
methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride
CID 171243481

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate (CID 7175981) is methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate is COC(=O)C[C@@H](N)c1cccc(OC)c1OC.
What is the InChIKey of methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is CWCVHFKPNIHISS-SECBINFHSA-N. The full InChI is InChI=1S/C12H17NO4/c1-15-10-6-4-5-8(12(10)17-3)9(13)7-11(14)16-2/h4-6,9H,7,13H2,1-3H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate?
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 7175981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).