methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate

C13H17NO5 — CID 104644435

IUPACmethyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO5/c1-13(16,12(15)17-2)7-14-6-9-3-4-10-11(5-9)19-8-18-10/h3-5,14,16H,6-8H2,1-2H3
InChIKeyVLLKFMRUDDBAAX-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.43
Rot. Bonds5

About methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate

methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate (PubChem CID 104644435) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate
PubChem CID104644435
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO5/c1-13(16,12(15)17-2)7-14-6-9-3-4-10-11(5-9)19-8-18-10/h3-5,14,16H,6-8H2,1-2H3
InChIKeyVLLKFMRUDDBAAX-UHFFFAOYSA-N
XLogP0.43
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65107806
3-(1,3-benzodioxol-5-ylmethylamino)-N,2,2-trimethylpropanamide
CID 106275482
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate
CID 62906802
methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
CID 60786356
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate (CID 104644435) is methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate?
The InChIKey is VLLKFMRUDDBAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(16,12(15)17-2)7-14-6-9-3-4-10-11(5-9)19-8-18-10/h3-5,14,16H,6-8H2,1-2H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate?
methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate has a molecular weight of 267.28 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104644435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).