methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride

C11H14ClNO4 — CID 69314865

IUPACmethyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
SMILESCOC(=O)CNCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H13NO4.ClH/c1-14-11(13)6-12-5-8-2-3-9-10(4-8)16-7-15-9;/h2-4,12H,5-7H2,1H3;1H
InChIKeyZQLYDVKVCLRLLC-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.10
Rot. Bonds4

About methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride

methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride (PubChem CID 69314865) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
PubChem CID69314865
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
SMILESCOC(=O)CNCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H13NO4.ClH/c1-14-11(13)6-12-5-8-2-3-9-10(4-8)16-7-15-9;/h2-4,12H,5-7H2,1H3;1H
InChIKeyZQLYDVKVCLRLLC-UHFFFAOYSA-N
XLogP1.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-(1,3-benzodioxol-5-ylmethylamino)acetate
CID 62906802
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
methyl 3-(1,3-benzodioxol-5-ylmethylamino)-2-hydroxy-2-methylpropanoate
CID 104644435
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 108998752
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
2-(1,3-benzodioxol-5-ylmethylamino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 108998748

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride (CID 69314865) is methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride is COC(=O)CNCc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride?
The InChIKey is ZQLYDVKVCLRLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.ClH/c1-14-11(13)6-12-5-8-2-3-9-10(4-8)16-7-15-9;/h2-4,12H,5-7H2,1H3;1H.
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride?
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride has a molecular weight of 259.69 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride is sourced from PubChem (CID 69314865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).