methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate

C14H19NO5 — CID 171251881

IUPACmethyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H19NO5/c1-14(2,13(16)18-4)12(15)8-5-9(17-3)11-10(6-8)19-7-20-11/h5-6,12H,7,15H2,1-4H3/t12-/m0/s1
InChIKeyURSHXQIUKOCEJY-LBPRGKRZSA-N
MW281.31 g/mol
LogP1.62
Rot. Bonds4

About methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate (PubChem CID 171251881) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
PubChem CID171251881
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Namemethyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C14H19NO5/c1-14(2,13(16)18-4)12(15)8-5-9(17-3)11-10(6-8)19-7-20-11/h5-6,12H,7,15H2,1-4H3/t12-/m0/s1
InChIKeyURSHXQIUKOCEJY-LBPRGKRZSA-N
XLogP1.62
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 171245150
ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171251884
methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239472
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 54020077
methyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171244674
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248716
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
2,2,2-trifluoro-N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 175078994

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate (CID 171251881) is methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate?
The InChIKey is URSHXQIUKOCEJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,13(16)18-4)12(15)8-5-9(17-3)11-10(6-8)19-7-20-11/h5-6,12H,7,15H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate has a molecular weight of 281.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171251881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).